2-cyclopropyl-N-[(Z)-(4-nitrophenyl)methylideneamino]quinoline-4-carboxamide
Formula:C20H16N4O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
2-cyclopropyl-N-[(Z)-(4-nitrophenyl)methylideneamino]quinoline-4-carboxamide is a drug-like molecule.
| MolName | 2-cyclopropyl-N-[(Z)-(4-nitrophenyl)methylideneamino]quinoline-4-carboxamide |
| MolecularFormula | C20H16N4O3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(C3CC3)nc3ccccc23)=O)cc1)=O |
| InChI | InChI=1S/C20H16N4O3/c25-20(23-21-12-13-5-9-15(10-6-13)24(26)27)17-11-19(14-7-8-14)22-18-4-2-1-3-16(17)18/h1-6,9-12,14H,7-8H2,(H,23,25) |
| InChIK | MQEPXHQVTAUMPJ-UHFFFAOYSA-N |
| TotalMolweight | 360.372 |
| Molweight | 360.372 |
| MonoisotopicMass | 360.122241 |
| CLogP | 3.7608 |
| CLogS | -5.868 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 270.54 |
| Relative PSA | 0.28609 |
| PolarSurfaceArea | 100.17 |
| Druglikeness | -0.057388 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-cyclopropyl-N-[(Z)-(4-nitrophenyl)methylideneamino]quinoline-4-carboxamide | 2 - 2-cyclopropyl-N-[(Z)-(4-nitrophenyl)methylideneamino]quinoline-4-carboxamide
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