[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate
Formula:C23H14N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate |
| MolecularFormula | C23H14N3O5Cl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cc1)ccc1OC(c1ccccc1)=O |
| InChI | InChI=1S/C23H14ClN3O5/c24-20-13-18(27(30)31)8-11-21(20)26-22(28)17(14-25)12-15-6-9-19(10-7-15)32-23(29)16-4-2-1-3-5-16/h1-13H,(H,26,28) |
| InChIK | YRRDTGGHJDKQJF-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 | low |
| 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)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate | 2 - [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate
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