(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C23H15N3OBrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H15N3OBrCl |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc(cc1)Br)c1OCc(cccc1)c1Cl |
| InChI | InChI=1S/C23H15BrClN3O/c24-18-9-10-22(29-14-15-5-1-2-6-19(15)25)16(12-18)11-17(13-26)23-27-20-7-3-4-8-21(20)28-23/h1-12H,14H2,(H,27,28) |
| InChIK | KRHFEPNXCQSQCX-UHFFFAOYSA-N |
| TotalMolweight | 464.749 |
| Molweight | 464.749 |
| MonoisotopicMass | 463.0087 |
| CLogP | 5.501 |
| CLogS | -6.035 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 319.94 |
| Relative PSA | 0.15165 |
| PolarSurfaceArea | 61.7 |
| Druglikeness | -5.709 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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