2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4,6-dinitrophenolate
Formula:C19H13N4O6
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4,6-dinitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4,6-dinitrophenolate |
| MolecularFormula | C19H13N4O6 |
| Smiles | [O-]c(c(/C=N\NC(Cc1cccc2ccccc12)=O)cc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C19H14N4O6/c24-18(9-13-6-3-5-12-4-1-2-7-16(12)13)21-20-11-14-8-15(22(26)27)10-17(19(14)25)23(28)29/h1-8,10-11,25H,9H2,(H,21,24)/p-1 |
| InChIK | HFGLZFLZGWAURH-UHFFFAOYSA-M |
| TotalMolweight | 393.334 |
| Molweight | 393.334 |
| MonoisotopicMass | 393.083511 |
| CLogP | 0.6272 |
| CLogS | -5.916 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 290.22 |
| Relative PSA | 0.38292 |
| PolarSurfaceArea | 156.16 |
| Druglikeness | -0.80585 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4,6-dinitrophenolate | 2 - 2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4,6-dinitrophenolate
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