(5E)-2-cyclopentyl-5-[(4-nitrophenyl)methylidene]cyclopentan-1-one
Formula:C17H19NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-2-cyclopentyl-5-[(4-nitrophenyl)methylidene]cyclopentan-1-one is a drug-like molecule.
| MolName | (5E)-2-cyclopentyl-5-[(4-nitrophenyl)methylidene]cyclopentan-1-one |
| MolecularFormula | C17H19NO3 |
| Smiles | [O-][N+](c1ccc(/C=C(\CCC2C3CCCC3)/C2=O)cc1)=O |
| InChI | InChI=1S/C17H19NO3/c19-17-14(7-10-16(17)13-3-1-2-4-13)11-12-5-8-15(9-6-12)18(20)21/h5-6,8-9,11,13,16H,1-4,7,10H2/t16-/m1/s1 |
| InChIK | SBWNPLZHDNDQBZ-MRXNPFEDSA-N |
| TotalMolweight | 285.342 |
| Molweight | 285.342 |
| MonoisotopicMass | 285.136494 |
| CLogP | 3.0986 |
| CLogS | -4.602 |
| H Acceptors | 4 |
| TotalSurfaceArea | 219.95 |
| Relative PSA | 0.19759 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -6.7902 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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