(E)-3-(1,3-benzodioxol-5-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
Formula:C16H10NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C16H10NO5Cl |
| Smiles | [O-][N+](c(cc(cc1)C(/C=C/c(cc2)cc3c2OCO3)=O)c1Cl)=O |
| InChI | InChI=1S/C16H10ClNO5/c17-12-4-3-11(8-13(12)18(20)21)14(19)5-1-10-2-6-15-16(7-10)23-9-22-15/h1-8H,9H2 |
| InChIK | KITZWXLBVUJERP-UHFFFAOYSA-N |
| TotalMolweight | 331.71 |
| Molweight | 331.71 |
| MonoisotopicMass | 331.024751 |
| CLogP | 3.0996 |
| CLogS | -5.747 |
| H Acceptors | 6 |
| TotalSurfaceArea | 236.62 |
| Relative PSA | 0.26819 |
| PolarSurfaceArea | 81.35 |
| Druglikeness | -4.9304 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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