(E)-2-[2-(hydroxymethyl)anilino]-4-phenylbut-3-enenitrile
Formula:C17H16N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[2-(hydroxymethyl)anilino]-4-phenylbut-3-enenitrile is a drug-like molecule.
| MolName | (E)-2-[2-(hydroxymethyl)anilino]-4-phenylbut-3-enenitrile |
| MolecularFormula | C17H16N2O |
| Smiles | N#CC(/C=C/c1ccccc1)Nc1c(CO)cccc1 |
| InChI | InChI=1S/C17H16N2O/c18-12-16(11-10-14-6-2-1-3-7-14)19-17-9-5-4-8-15(17)13-20/h1-11,16,19-20H,13H2/t16-/m0/s1 |
| InChIK | BRAZGJXSZBRPBE-INIZCTEOSA-N |
| TotalMolweight | 264.327 |
| Molweight | 264.327 |
| MonoisotopicMass | 264.126263 |
| CLogP | 2.4935 |
| CLogS | -3.926 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 225.3 |
| Relative PSA | 0.1692 |
| PolarSurfaceArea | 56.05 |
| Druglikeness | -4.3068 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | racemate |
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