(E)-3-(2,4-dichloro-5-nitrophenyl)-2-(6-nitro-1H-benzimidazol-2-yl)prop-2-enenitrile
Formula:C16H7N5O4Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-3-(2,4-dichloro-5-nitrophenyl)-2-(6-nitro-1H-benzimidazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2,4-dichloro-5-nitrophenyl)-2-(6-nitro-1H-benzimidazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C16H7N5O4Cl2 |
| Smiles | N#C/C(/c1nc(ccc([N+]([O-])=O)c2)c2[nH]1)=C\c(c(Cl)c1)cc([N+]([O-])=O)c1Cl |
| InChI | InChI=1S/C16H7Cl2N5O4/c17-11-6-12(18)15(23(26)27)4-8(11)3-9(7-19)16-20-13-2-1-10(22(24)25)5-14(13)21-16/h1-6H,(H,20,21) |
| InChIK | VVSNGJINNSWBHK-UHFFFAOYSA-N |
| TotalMolweight | 404.169 |
| Molweight | 404.169 |
| MonoisotopicMass | 402.987509 |
| CLogP | 2.0201 |
| CLogS | -5.516 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 280.55 |
| Relative PSA | 0.35416 |
| PolarSurfaceArea | 144.11 |
| Druglikeness | -8.8339 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-3-(2,4-dichloro-5-nitrophenyl)-2-(6-nitro-1H-benzimidazol-2-yl)prop-2-enenitrile | 2 - (E)-3-(2,4-dichloro-5-nitrophenyl)-2-(6-nitro-1H-benzimidazol-2-yl)prop-2-enenitrile
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