(E)-2-(1H-benzimidazol-2-yl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
Formula:C17H10N3O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile |
| MolecularFormula | C17H10N3O2Cl |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1OCOc1c1)c1Cl |
| InChI | InChI=1S/C17H10ClN3O2/c18-12-7-16-15(22-9-23-16)6-10(12)5-11(8-19)17-20-13-3-1-2-4-14(13)21-17/h1-7H,9H2,(H,20,21) |
| InChIK | MMJYZXBLPNFTNY-UHFFFAOYSA-N |
| TotalMolweight | 323.738 |
| Molweight | 323.738 |
| MonoisotopicMass | 323.046154 |
| CLogP | 3.5391 |
| CLogS | -4.571 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 238.05 |
| Relative PSA | 0.24583 |
| PolarSurfaceArea | 70.93 |
| Druglikeness | -3.7567 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
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