2-[(Z)-[(2-cyclopropylquinoline-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
Formula:C20H15N4O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
2-[(Z)-[(2-cyclopropylquinoline-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[(2-cyclopropylquinoline-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C20H15N4O4 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2cc(C3CC3)nc3ccccc23)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C20H16N4O4/c25-19-8-7-14(24(27)28)9-13(19)11-21-23-20(26)16-10-18(12-5-6-12)22-17-4-2-1-3-15(16)17/h1-4,7-12,25H,5-6H2,(H,23,26)/p-1 |
| InChIK | IDBYYHRAUNDXDN-UHFFFAOYSA-M |
| TotalMolweight | 375.363 |
| Molweight | 375.363 |
| MonoisotopicMass | 375.109331 |
| CLogP | 1.8371 |
| CLogS | -5.572 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 278.07 |
| Relative PSA | 0.3297 |
| PolarSurfaceArea | 123.23 |
| Druglikeness | -0.074054 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[(2-cyclopropylquinoline-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[(2-cyclopropylquinoline-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
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