N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
Formula:C16H12N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide |
| MolecularFormula | C16H12N4O4 |
| Smiles | C#CCOc(cc1)c(/C=N\NC(c2cnccc2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C16H12N4O4/c1-2-8-24-15-6-5-14(20(22)23)9-13(15)11-18-19-16(21)12-4-3-7-17-10-12/h1,3-7,9-11H,8H2,(H,19,21) |
| InChIK | CIXPMOQUJRITDT-UHFFFAOYSA-N |
| TotalMolweight | 324.295 |
| Molweight | 324.295 |
| MonoisotopicMass | 324.085856 |
| CLogP | 1.2363 |
| CLogS | -4.028 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 256.99 |
| Relative PSA | 0.34009 |
| PolarSurfaceArea | 109.4 |
| Druglikeness | -1.0836 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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