(2E)-2-(azepan-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
Formula:C17H17N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-(azepan-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is a drug-like molecule.
| MolName | (2E)-2-(azepan-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile |
| MolecularFormula | C17H17N3S |
| Smiles | N#C/C(/c1nc(-c2ccccc2)cs1)=C1\NCCCCC1 |
| InChI | InChI=1S/C17H17N3S/c18-11-14(15-9-5-2-6-10-19-15)17-20-16(12-21-17)13-7-3-1-4-8-13/h1,3-4,7-8,12,19H,2,5-6,9-10H2 |
| InChIK | MJAABQLVWRHXEE-UHFFFAOYSA-N |
| TotalMolweight | 295.409 |
| Molweight | 295.409 |
| MonoisotopicMass | 295.114317 |
| CLogP | 3.1168 |
| CLogS | -4.058 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 239.11 |
| Relative PSA | 0.23567 |
| PolarSurfaceArea | 76.95 |
| Druglikeness | -5.9608 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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