(E)-2-(benzotriazol-1-yl)-3-cyclohexylprop-2-enenitrile
Formula:C15H16N4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(benzotriazol-1-yl)-3-cyclohexylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(benzotriazol-1-yl)-3-cyclohexylprop-2-enenitrile |
| MolecularFormula | C15H16N4 |
| Smiles | N#C/C(/n1nnc2c1cccc2)=C\C1CCCCC1 |
| InChI | InChI=1S/C15H16N4/c16-11-13(10-12-6-2-1-3-7-12)19-15-9-5-4-8-14(15)17-18-19/h4-5,8-10,12H,1-3,6-7H2 |
| InChIK | ZNNLLTRNIGSSGK-UHFFFAOYSA-N |
| TotalMolweight | 252.32 |
| Molweight | 252.32 |
| MonoisotopicMass | 252.137496 |
| CLogP | 3.0331 |
| CLogS | -4.469 |
| H Acceptors | 4 |
| TotalSurfaceArea | 208.8 |
| Relative PSA | 0.20292 |
| PolarSurfaceArea | 54.5 |
| Druglikeness | -12.062 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(benzotriazol-1-yl)-3-cyclohexylprop-2-enenitrile | 2 - (E)-2-(benzotriazol-1-yl)-3-cyclohexylprop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off