(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enenitrile
Formula:C12H12N2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enenitrile |
| MolecularFormula | C12H12N2 |
| Smiles | N#C/C=C/N(CC1)Cc2c1cccc2 |
| InChI | InChI=1S/C12H12N2/c13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14/h1-5,8H,6,9-10H2 |
| InChIK | JUSFSDAWCGRBNM-UHFFFAOYSA-N |
| TotalMolweight | 184.241 |
| Molweight | 184.241 |
| MonoisotopicMass | 184.100048 |
| CLogP | 1.2382 |
| CLogS | -2.421 |
| H Acceptors | 2 |
| TotalSurfaceArea | 159.55 |
| Relative PSA | 0.10724 |
| PolarSurfaceArea | 27.03 |
| Druglikeness | -2.0057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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