(2Z)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
Formula:C17H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is a drug-like molecule.
| MolName | (2Z)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one |
| MolecularFormula | C17H13NO3 |
| Smiles | [O-][N+](c1cc(/C=C(/CCc2c3cccc2)\C3=O)ccc1)=O |
| InChI | InChI=1S/C17H13NO3/c19-17-14(9-8-13-5-1-2-7-16(13)17)10-12-4-3-6-15(11-12)18(20)21/h1-7,10-11H,8-9H2 |
| InChIK | AWXLDILHUGGCBX-UHFFFAOYSA-N |
| TotalMolweight | 279.294 |
| Molweight | 279.294 |
| MonoisotopicMass | 279.089544 |
| CLogP | 3.0912 |
| CLogS | -4.743 |
| H Acceptors | 4 |
| TotalSurfaceArea | 213.17 |
| Relative PSA | 0.20387 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -5.3632 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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