(E)-N-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C16H12N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H12N4O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc2nc(cccc3)c3[nH]2)=O)cc1)=O |
| InChI | InChI=1S/C16H12N4O3/c21-15(10-7-11-5-8-12(9-6-11)20(22)23)19-16-17-13-3-1-2-4-14(13)18-16/h1-10H,(H2,17,18,19,21) |
| InChIK | VCXUPNCRSRNZKV-UHFFFAOYSA-N |
| TotalMolweight | 308.296 |
| Molweight | 308.296 |
| MonoisotopicMass | 308.090941 |
| CLogP | 2.0134 |
| CLogS | -4.44 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 235.33 |
| Relative PSA | 0.33944 |
| PolarSurfaceArea | 103.6 |
| Druglikeness | -4.6115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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