[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chloro-3-nitrobenzoate
Formula:C14H9N4O6Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chloro-3-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chloro-3-nitrobenzoate |
| MolecularFormula | C14H9N4O6Cl |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(c(cc1)cc([N+]([O-])=O)c1Cl)=O |
| InChI | InChI=1S/C14H9ClN4O6/c15-11-5-4-9(7-12(11)19(23)24)14(20)25-17-13(16)8-2-1-3-10(6-8)18(21)22/h1-7H,(H2,16,17) |
| InChIK | VEBLWVAHNMDSJP-UHFFFAOYSA-N |
| TotalMolweight | 364.7 |
| Molweight | 364.7 |
| MonoisotopicMass | 364.021063 |
| CLogP | 1.8349 |
| CLogS | -5.192 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 255.02 |
| Relative PSA | 0.43393 |
| PolarSurfaceArea | 156.32 |
| Druglikeness | -7.7067 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chloro-3-nitrobenzoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chloro-3-nitrobenzoate
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