(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
Formula:C9H6NO3Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)prop-2-enoyl chloride is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)prop-2-enoyl chloride |
| MolecularFormula | C9H6NO3Cl |
| Smiles | [O-][N+](c1ccc(/C=C/C(Cl)=O)cc1)=O |
| InChI | InChI=1S/C9H6ClNO3/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14/h1-6H |
| InChIK | RUPXNPWALFDXJD-UHFFFAOYSA-N |
| TotalMolweight | 211.604 |
| Molweight | 211.604 |
| MonoisotopicMass | 211.003621 |
| CLogP | 0.9342 |
| CLogS | -2.535 |
| H Acceptors | 4 |
| TotalSurfaceArea | 156.6 |
| Relative PSA | 0.27752 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -14.909 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride; aromatic nitro |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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