N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
Formula:C21H14N4O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-phenylquinoline-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-phenylquinoline-4-carboxamide |
| MolecularFormula | C21H14N4O3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(-c3ccccc3)nc3ccccc23)=O)s1)=O |
| InChI | InChI=1S/C21H14N4O3S/c26-21(24-22-13-15-10-11-20(29-15)25(27)28)17-12-19(14-6-2-1-3-7-14)23-18-9-5-4-8-16(17)18/h1-13H,(H,24,26) |
| InChIK | RTOTVUUICCOKGZ-UHFFFAOYSA-N |
| TotalMolweight | 402.433 |
| Molweight | 402.433 |
| MonoisotopicMass | 402.078661 |
| CLogP | 4.4024 |
| CLogS | -6.825 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 299.72 |
| Relative PSA | 0.32617 |
| PolarSurfaceArea | 128.41 |
| Druglikeness | 0.45399 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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