2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]acetonitrile
Formula:C17H12NO2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]acetonitrile |
| MolecularFormula | C17H12NO2Cl |
| Smiles | N#CCOc(cc1)ccc1C(/C=C/c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C17H12ClNO2/c18-15-6-1-13(2-7-15)3-10-17(20)14-4-8-16(9-5-14)21-12-11-19/h1-10H,12H2 |
| InChIK | QOUGWVGHMBVRHX-UHFFFAOYSA-N |
| TotalMolweight | 297.74 |
| Molweight | 297.74 |
| MonoisotopicMass | 297.055656 |
| CLogP | 3.4917 |
| CLogS | -5.042 |
| H Acceptors | 3 |
| TotalSurfaceArea | 238.16 |
| Relative PSA | 0.15368 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -4.1334 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.7619 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]acetonitrile | 2 - 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]acetonitrile
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