2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-4,6-dinitrophenolate
Formula:C19H14N5O6
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-4,6-dinitrophenolate is not a drug-like molecule.
| MolName | 2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-4,6-dinitrophenolate |
| MolecularFormula | C19H14N5O6 |
| Smiles | [O-]c(c(/C=N\NC(CNc1cc2ccccc2cc1)=O)cc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C19H15N5O6/c25-18(11-20-15-6-5-12-3-1-2-4-13(12)7-15)22-21-10-14-8-16(23(27)28)9-17(19(14)26)24(29)30/h1-10,20,26H,11H2,(H,22,25)/p-1 |
| InChIK | XRPVHDARMVBQCK-UHFFFAOYSA-M |
| TotalMolweight | 408.349 |
| Molweight | 408.349 |
| MonoisotopicMass | 408.09441 |
| CLogP | -0.079 |
| CLogS | -5.773 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 301.68 |
| Relative PSA | 0.40636 |
| PolarSurfaceArea | 168.19 |
| Druglikeness | -0.14462 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-4,6-dinitrophenolate | 2 - 2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-4,6-dinitrophenolate
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