[(E)-[amino-(3-nitrophenyl)methylidene]amino] naphthalene-2-carboxylate
Formula:C18H13N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] naphthalene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] naphthalene-2-carboxylate |
| MolecularFormula | C18H13N3O4 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(c1cc2ccccc2cc1)=O |
| InChI | InChI=1S/C18H13N3O4/c19-17(14-6-3-7-16(11-14)21(23)24)20-25-18(22)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H2,19,20) |
| InChIK | DFPHGZWLKHBPOM-UHFFFAOYSA-N |
| TotalMolweight | 335.318 |
| Molweight | 335.318 |
| MonoisotopicMass | 335.090607 |
| CLogP | 3.3449 |
| CLogS | -5.602 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 250.53 |
| Relative PSA | 0.32028 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.8089 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] naphthalene-2-carboxylate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] naphthalene-2-carboxylate
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