(E)-2-(1H-benzimidazol-2-yl)-3-cyclohex-3-en-1-ylprop-2-enenitrile
Formula:C16H15N3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-cyclohex-3-en-1-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-cyclohex-3-en-1-ylprop-2-enenitrile |
| MolecularFormula | C16H15N3 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\C1CC=CCC1 |
| InChI | InChI=1S/C16H15N3/c17-11-13(10-12-6-2-1-3-7-12)16-18-14-8-4-5-9-15(14)19-16/h1-2,4-5,8-10,12H,3,6-7H2,(H,18,19)/t12-/m1/s1 |
| InChIK | QKMTWUWWDIDYLL-GFCCVEGCSA-N |
| TotalMolweight | 249.316 |
| Molweight | 249.316 |
| MonoisotopicMass | 249.126597 |
| CLogP | 2.774 |
| CLogS | -2.994 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 209.39 |
| Relative PSA | 0.18396 |
| PolarSurfaceArea | 52.47 |
| Druglikeness | -8.8385 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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