Chemical : Amino-(1-Methyl-1h-Indol-3-Yl)-Acetic Acid
Casrn : 1000058-38-7 |
MolName : Amino-(1-Methyl-1h-Indol-3-Yl)-Acetic Acid |
MolecularFormula : C11H12N2O2 |
Smiles : Cn1c(cccc2)c2c(C(C(O)=O)N)c1 |
InChI : InChI=1S/C11H12N2O2/c1-13-6-8(10(12)11(14)15)7-4-2-3-5-9(7)13/h2-6,10H,12H2,1H3,(H,14,15)/t10-/m1/s1 |
InChIK : BQGLTWZZGBBPGT-SNVBAGLBSA-N |
CanonicalSyTyLFy : 719098d39584332 |
TotalMolweight : 204.228 |
Molweight : 204.228 |
MonoisotopicMass : 204.089878 |
CLogP : -1.8797 |
CLogS : -1.31 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 154.44 |
Relative PSA : 0.31261 |
PolarSurfaceArea : 68.25 |
Druglikeness : -4.6529 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.18419 |
Molecular Complexity : 0.76043 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |