2-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenolate
Formula:C18H12N3O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenolate |
| MolecularFormula | C18H12N3O4 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2cccc3ccccc23)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C18H13N3O4/c22-17-9-8-14(21(24)25)10-13(17)11-19-20-18(23)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,22H,(H,20,23)/p-1 |
| InChIK | IXNWRKHHULCWKO-UHFFFAOYSA-M |
| TotalMolweight | 334.31 |
| Molweight | 334.31 |
| MonoisotopicMass | 334.082782 |
| CLogP | 1.5507 |
| CLogS | -5.491 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 252.79 |
| Relative PSA | 0.31928 |
| PolarSurfaceArea | 110.34 |
| Druglikeness | -0.78017 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenolate | 2 - 2-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenolate
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