(E)-3-[3-(pyridin-3-ylmethylideneamino)phenyl]prop-2-enoic acid
Formula:C15H12N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(pyridin-3-ylmethylideneamino)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-(pyridin-3-ylmethylideneamino)phenyl]prop-2-enoic acid |
| MolecularFormula | C15H12N2O2 |
| Smiles | OC(/C=C/c1cc(/N=C/c2cnccc2)ccc1)=O |
| InChI | InChI=1S/C15H12N2O2/c18-15(19)7-6-12-3-1-5-14(9-12)17-11-13-4-2-8-16-10-13/h1-11H,(H,18,19) |
| InChIK | YWEISVUZBAJSNN-UHFFFAOYSA-N |
| TotalMolweight | 252.272 |
| Molweight | 252.272 |
| MonoisotopicMass | 252.089878 |
| CLogP | 1.8468 |
| CLogS | -2.746 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 207.14 |
| Relative PSA | 0.23472 |
| PolarSurfaceArea | 62.55 |
| Druglikeness | 1.2186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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