3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one
Formula:C18H11NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one is a drug-like molecule.
| MolName | 3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one |
| MolecularFormula | C18H11NO5 |
| Smiles | [O-][N+](c1ccc(/C=C/C(C2=Cc(cccc3)c3OC2=O)=O)cc1)=O |
| InChI | InChI=1S/C18H11NO5/c20-16(10-7-12-5-8-14(9-6-12)19(22)23)15-11-13-3-1-2-4-17(13)24-18(15)21/h1-11H |
| InChIK | QFXNRCNXTVYFLC-UHFFFAOYSA-N |
| TotalMolweight | 321.287 |
| Molweight | 321.287 |
| MonoisotopicMass | 321.063724 |
| CLogP | 2.1904 |
| CLogS | -4.416 |
| H Acceptors | 6 |
| TotalSurfaceArea | 239.9 |
| Relative PSA | 0.2772 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -6.249 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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