(E)-3-amino-3-(benzotriazol-1-yl)prop-2-enenitrile
Formula:C9H7N5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-amino-3-(benzotriazol-1-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-amino-3-(benzotriazol-1-yl)prop-2-enenitrile |
| MolecularFormula | C9H7N5 |
| Smiles | N/C(/n1nnc2c1cccc2)=C\C#N |
| InChI | InChI=1S/C9H7N5/c10-6-5-9(11)14-8-4-2-1-3-7(8)12-13-14/h1-5H,11H2 |
| InChIK | MAHBCKKSTSCXQB-UHFFFAOYSA-N |
| TotalMolweight | 185.19 |
| Molweight | 185.19 |
| MonoisotopicMass | 185.070145 |
| CLogP | 0.7277 |
| CLogS | -2.489 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 149.52 |
| Relative PSA | 0.3855 |
| PolarSurfaceArea | 80.52 |
| Druglikeness | -7.5085 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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