[(E)-[amino-(3-nitrophenyl)methylidene]amino] 5-bromo-2-chlorobenzoate
Formula:C14H9N3O4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 5-bromo-2-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 5-bromo-2-chlorobenzoate |
| MolecularFormula | C14H9N3O4BrCl |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(c(cc(cc1)Br)c1Cl)=O |
| InChI | InChI=1S/C14H9BrClN3O4/c15-9-4-5-12(16)11(7-9)14(20)23-18-13(17)8-2-1-3-10(6-8)19(21)22/h1-7H,(H2,17,18) |
| InChIK | IHLPNZUGTWTWGW-UHFFFAOYSA-N |
| TotalMolweight | 398.599 |
| Molweight | 398.599 |
| MonoisotopicMass | 396.946495 |
| CLogP | 3.4817 |
| CLogS | -5.566 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 249.98 |
| Relative PSA | 0.32099 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -9.4967 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 5-bromo-2-chlorobenzoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 5-bromo-2-chlorobenzoate
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