[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
Formula:C23H14N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate |
| MolecularFormula | C23H14N3O5Cl |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(c1cccc(Cl)c1)=O |
| InChI | InChI=1S/C23H14ClN3O5/c24-18-3-1-2-16(13-18)23(29)32-21-10-4-15(5-11-21)12-17(14-25)22(28)26-19-6-8-20(9-7-19)27(30)31/h1-13H,(H,26,28) |
| InChIK | GGDLNNQIUOJJQW-UHFFFAOYSA-N |
| TotalMolweight | 447.833 |
| Molweight | 447.833 |
| MonoisotopicMass | 447.062199 |
| CLogP | 4.1032 |
| CLogS | -6.436 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 335.25 |
| Relative PSA | 0.27299 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -6.7807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate | 2 - [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
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