N-[(E)-(4-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
Formula:C14H11N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(4-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine is a drug-like molecule.
| MolName | N-[(E)-(4-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine |
| MolecularFormula | C14H11N5O2 |
| Smiles | [O-][N+](c1ccc(/C=N/Nc2nc(cccc3)c3[nH]2)cc1)=O |
| InChI | InChI=1S/C14H11N5O2/c20-19(21)11-7-5-10(6-8-11)9-15-18-14-16-12-3-1-2-4-13(12)17-14/h1-9H,(H2,16,17,18) |
| InChIK | OWDSNDZARSGGNT-UHFFFAOYSA-N |
| TotalMolweight | 281.274 |
| Molweight | 281.274 |
| MonoisotopicMass | 281.091275 |
| CLogP | 3.718 |
| CLogS | -4.091 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 215.84 |
| Relative PSA | 0.363 |
| PolarSurfaceArea | 98.89 |
| Druglikeness | -2.1635 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-(4-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine | 2 - N-[(E)-(4-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
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