(E)-2-benzoyl-3-[4-[bis(2-chloroethyl)amino]phenyl]prop-2-enenitrile
Formula:C20H18N2OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-2-benzoyl-3-[4-[bis(2-chloroethyl)amino]phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[4-[bis(2-chloroethyl)amino]phenyl]prop-2-enenitrile |
| MolecularFormula | C20H18N2OCl2 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)ccc1N(CCCl)CCCl |
| InChI | InChI=1S/C20H18Cl2N2O/c21-10-12-24(13-11-22)19-8-6-16(7-9-19)14-18(15-23)20(25)17-4-2-1-3-5-17/h1-9,14H,10-13H2 |
| InChIK | NSBWVKKZJAZEMS-UHFFFAOYSA-N |
| TotalMolweight | 373.282 |
| Molweight | 373.282 |
| MonoisotopicMass | 372.079617 |
| CLogP | 4.3234 |
| CLogS | -5.55 |
| H Acceptors | 3 |
| TotalSurfaceArea | 293.37 |
| Relative PSA | 0.10277 |
| PolarSurfaceArea | 44.1 |
| Druglikeness | 0.21339 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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