[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-phenylbenzoate
Formula:C20H15N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-phenylbenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-phenylbenzoate |
| MolecularFormula | C20H15N3O4 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(c(cccc1)c1-c1ccccc1)=O |
| InChI | InChI=1S/C20H15N3O4/c21-19(15-9-6-10-16(13-15)23(25)26)22-27-20(24)18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-13H,(H2,21,22) |
| InChIK | VDACZIJOWYPAGF-UHFFFAOYSA-N |
| TotalMolweight | 361.356 |
| Molweight | 361.356 |
| MonoisotopicMass | 361.106257 |
| CLogP | 3.8097 |
| CLogS | -6.082 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 275.69 |
| Relative PSA | 0.29105 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.8089 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-phenylbenzoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-phenylbenzoate
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