(E)-1-cyclopropyl-3-(4-nitrophenyl)prop-2-en-1-one
Formula:C12H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-cyclopropyl-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-cyclopropyl-3-(4-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C12H11NO3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(C2CC2)=O)cc1)=O |
| InChI | InChI=1S/C12H11NO3/c14-12(10-4-5-10)8-3-9-1-6-11(7-2-9)13(15)16/h1-3,6-8,10H,4-5H2 |
| InChIK | CHNIPFJTNSOHAV-UHFFFAOYSA-N |
| TotalMolweight | 217.223 |
| Molweight | 217.223 |
| MonoisotopicMass | 217.073894 |
| CLogP | 1.5481 |
| CLogS | -3.422 |
| H Acceptors | 4 |
| TotalSurfaceArea | 167.7 |
| Relative PSA | 0.25915 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -3.4228 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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