[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3,4-dichlorobenzoate
Formula:C23H12N3O5Cl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3,4-dichlorobenzoate is not a drug-like molecule.
| MolName | [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3,4-dichlorobenzoate |
| MolecularFormula | C23H12N3O5Cl3 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cc1)ccc1OC(c(cc1)cc(Cl)c1Cl)=O |
| InChI | InChI=1S/C23H12Cl3N3O5/c24-18-7-3-14(10-19(18)25)23(31)34-17-5-1-13(2-6-17)9-15(12-27)22(30)28-21-8-4-16(29(32)33)11-20(21)26/h1-11H,(H,28,30) |
| InChIK | SSUOKOFBXMNODW-UHFFFAOYSA-N |
| TotalMolweight | 516.723 |
| Molweight | 516.723 |
| MonoisotopicMass | 514.984253 |
| CLogP | 5.3152 |
| CLogS | -7.908 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 366.09 |
| Relative PSA | 0.24999 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -6.7807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3,4-dichlorobenzoate | 2 - [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3,4-dichlorobenzoate
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