(E)-3-(3,4-dichlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
Formula:C20H17N3OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-(3,4-dichlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3,4-dichlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C20H17N3OCl2 |
| Smiles | N#C/C(/C(N(CC1)CCN1c1ccccc1)=O)=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C20H17Cl2N3O/c21-18-7-6-15(13-19(18)22)12-16(14-23)20(26)25-10-8-24(9-11-25)17-4-2-1-3-5-17/h1-7,12-13H,8-11H2 |
| InChIK | WCYCFZWJFNLTLM-UHFFFAOYSA-N |
| TotalMolweight | 386.281 |
| Molweight | 386.281 |
| MonoisotopicMass | 385.074866 |
| CLogP | 4.3317 |
| CLogS | -4.787 |
| H Acceptors | 4 |
| TotalSurfaceArea | 290.17 |
| Relative PSA | 0.11614 |
| PolarSurfaceArea | 47.34 |
| Druglikeness | 3.2145 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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