[4-[(E)-2-cyano-3-[4-nitro-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenyl] benzoate
Formula:C24H14N3O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-[4-nitro-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-[4-nitro-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenyl] benzoate |
| MolecularFormula | C24H14N3O5F3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(c1ccccc1)=O |
| InChI | InChI=1S/C24H14F3N3O5/c25-24(26,27)20-13-18(30(33)34)8-11-21(20)29-22(31)17(14-28)12-15-6-9-19(10-7-15)35-23(32)16-4-2-1-3-5-16/h1-13H,(H,29,31) |
| InChIK | RVADCHKJKZAKOK-UHFFFAOYSA-N |
| TotalMolweight | 481.385 |
| Molweight | 481.385 |
| MonoisotopicMass | 481.088556 |
| CLogP | 4.3455 |
| CLogS | -6.478 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 349.29 |
| Relative PSA | 0.26202 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -14.051 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-2-cyano-3-[4-nitro-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenyl] benzoate | 2 - [4-[(E)-2-cyano-3-[4-nitro-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenyl] benzoate
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