3-[2-[(Z)-2-cyano-2-phenylethenyl]pyrrol-1-yl]benzoic acid
Formula:C20H14N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(Z)-2-cyano-2-phenylethenyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(Z)-2-cyano-2-phenylethenyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C20H14N2O2 |
| Smiles | N#C/C(/c1ccccc1)=C\c1cccn1-c1cccc(C(O)=O)c1 |
| InChI | InChI=1S/C20H14N2O2/c21-14-17(15-6-2-1-3-7-15)13-19-10-5-11-22(19)18-9-4-8-16(12-18)20(23)24/h1-13H,(H,23,24) |
| InChIK | UWXPSVVPBSKYIN-UHFFFAOYSA-N |
| TotalMolweight | 314.343 |
| Molweight | 314.343 |
| MonoisotopicMass | 314.105528 |
| CLogP | 3.0566 |
| CLogS | -5.979 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 252.5 |
| Relative PSA | 0.18444 |
| PolarSurfaceArea | 66.02 |
| Druglikeness | -3.0614 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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