(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
Formula:C23H15N3OCl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C23H15N3OCl2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H15Cl2N3O/c24-18-11-16(22(19(25)12-18)29-14-15-6-2-1-3-7-15)10-17(13-26)23-27-20-8-4-5-9-21(20)28-23/h1-12H,14H2,(H,27,28) |
| InChIK | CWEHLLQGWRCEMV-UHFFFAOYSA-N |
| TotalMolweight | 420.298 |
| Molweight | 420.298 |
| MonoisotopicMass | 419.059216 |
| CLogP | 5.3818 |
| CLogS | -5.937 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 316.73 |
| Relative PSA | 0.15319 |
| PolarSurfaceArea | 61.7 |
| Druglikeness | -3.919 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| 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 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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