N-[(E)-(3-nitrophenyl)methylideneamino]quinoline-2-carboxamide
Formula:C17H12N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(3-nitrophenyl)methylideneamino]quinoline-2-carboxamide is a drug-like molecule.
| MolName | N-[(E)-(3-nitrophenyl)methylideneamino]quinoline-2-carboxamide |
| MolecularFormula | C17H12N4O3 |
| Smiles | [O-][N+](c1cc(/C=N/NC(c2nc3ccccc3cc2)=O)ccc1)=O |
| InChI | InChI=1S/C17H12N4O3/c22-17(16-9-8-13-5-1-2-7-15(13)19-16)20-18-11-12-4-3-6-14(10-12)21(23)24/h1-11H,(H,20,22) |
| InChIK | FYEJASDDYHPQOJ-UHFFFAOYSA-N |
| TotalMolweight | 320.307 |
| Molweight | 320.307 |
| MonoisotopicMass | 320.090941 |
| CLogP | 2.65 |
| CLogS | -4.911 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 244.02 |
| Relative PSA | 0.31719 |
| PolarSurfaceArea | 100.17 |
| Druglikeness | -0.75305 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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