[4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
Formula:C23H13N3O5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate is a drug-like molecule.
| MolName | [4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate |
| MolecularFormula | C23H13N3O5Cl2 |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(c1cc(Cl)ccc1)=O |
| InChI | InChI=1S/C23H13Cl2N3O5/c24-17-3-1-2-15(11-17)23(30)33-19-7-4-14(5-8-19)10-16(13-26)22(29)27-20-9-6-18(25)12-21(20)28(31)32/h1-12H,(H,27,29) |
| InChIK | UIXPTVYEQNFICY-UHFFFAOYSA-N |
| TotalMolweight | 482.278 |
| Molweight | 482.278 |
| MonoisotopicMass | 481.023226 |
| CLogP | 4.7092 |
| CLogS | -7.172 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 350.67 |
| Relative PSA | 0.26099 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -6.7807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate | 2 - [4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
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