[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate
Formula:C23H16N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate |
| MolecularFormula | C23H16N2O3 |
| Smiles | N#C/C(/C(Nc1ccccc1)=O)=C\c(cc1)ccc1OC(c1ccccc1)=O |
| InChI | InChI=1S/C23H16N2O3/c24-16-19(22(26)25-20-9-5-2-6-10-20)15-17-11-13-21(14-12-17)28-23(27)18-7-3-1-4-8-18/h1-15H,(H,25,26) |
| InChIK | KBKABPFFMSOTIP-UHFFFAOYSA-N |
| TotalMolweight | 368.391 |
| Molweight | 368.391 |
| MonoisotopicMass | 368.116093 |
| CLogP | 4.4188 |
| CLogS | -5.24 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.16 |
| Relative PSA | 0.20631 |
| PolarSurfaceArea | 79.19 |
| Druglikeness | -1.8526 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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