Chemical : 3-(3-Methoxyphenyl)pyridine-4-carboxylic acid
Casrn : 100004-80-6 |
MolName : 3-(3-Methoxyphenyl)pyridine-4-carboxylic acid |
MolecularFormula : C13H11NO3 |
Smiles : COc1cccc(-c(cncc2)c2C(O)=O)c1 |
InChI : InChI=1S/C13H11NO3/c1-17-10-4-2-3-9(7-10)12-8-14-6-5-11(12)13(15)16/h2-8H,1H3,(H,15,16) |
InChIK : HPLROODMIKZKDI-UHFFFAOYSA-N |
CanonicalSyTyLFy : ead1a1909ac84897 |
TotalMolweight : 229.234 |
Molweight : 229.234 |
MonoisotopicMass : 229.073894 |
CLogP : 1.733 |
CLogS : -2.938 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 178.14 |
Relative PSA : 0.26445 |
PolarSurfaceArea : 59.42 |
Druglikeness : -1.3547 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.44787 |
Molecular Complexity : 0.72141 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |