(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Formula:C20H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is a drug-like molecule.
| MolName | (3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid |
| MolecularFormula | C20H14N2O4 |
| Smiles | [O-][N+](c1ccc(/C=C2/c3nc4ccccc4c(C(O)=O)c3CC2)cc1)=O |
| InChI | InChI=1S/C20H14N2O4/c23-20(24)18-15-3-1-2-4-17(15)21-19-13(7-10-16(18)19)11-12-5-8-14(9-6-12)22(25)26/h1-6,8-9,11H,7,10H2,(H,23,24) |
| InChIK | DIHTWRYNGQXCFK-UHFFFAOYSA-N |
| TotalMolweight | 346.341 |
| Molweight | 346.341 |
| MonoisotopicMass | 346.095358 |
| CLogP | 2.9047 |
| CLogS | -5.003 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 252.88 |
| Relative PSA | 0.26704 |
| PolarSurfaceArea | 96.01 |
| Druglikeness | -6.3566 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid | 2 - (3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
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