(E)-2-(1H-benzimidazol-2-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C23H14N4O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H14N4O3Br2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1Br)cc(Br)c1OCc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C23H14Br2N4O3/c24-18-10-15(9-16(12-26)23-27-20-3-1-2-4-21(20)28-23)11-19(25)22(18)32-13-14-5-7-17(8-6-14)29(30)31/h1-11H,13H2,(H,27,28) |
| InChIK | YSRSPSMKDUVANL-UHFFFAOYSA-N |
| TotalMolweight | 554.197 |
| Molweight | 554.197 |
| MonoisotopicMass | 551.943263 |
| CLogP | 4.5282 |
| CLogS | -6.593 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 346.82 |
| Relative PSA | 0.22761 |
| PolarSurfaceArea | 107.52 |
| Druglikeness | -10.843 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
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