[(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chlorobenzoate
Formula:C19H12N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chlorobenzoate |
| MolecularFormula | C19H12N3O4Cl |
| Smiles | [O-][N+](c(cc1)ccc1/C(/c1ccncc1)=N\OC(c(cccc1)c1Cl)=O)=O |
| InChI | InChI=1S/C19H12ClN3O4/c20-17-4-2-1-3-16(17)19(24)27-22-18(14-9-11-21-12-10-14)13-5-7-15(8-6-13)23(25)26/h1-12H |
| InChIK | BKQQDLGJBYLRIV-UHFFFAOYSA-N |
| TotalMolweight | 381.774 |
| Molweight | 381.774 |
| MonoisotopicMass | 381.051634 |
| CLogP | 3.7983 |
| CLogS | -5.948 |
| H Acceptors | 7 |
| TotalSurfaceArea | 281.35 |
| Relative PSA | 0.26991 |
| PolarSurfaceArea | 97.37 |
| Druglikeness | -7.5805 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chlorobenzoate | 2 - [(E)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 2-chlorobenzoate
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