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 |
|---|---|---|---|---|---|---|
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |