2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
Formula:C15H10N6O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate |
| MolecularFormula | C15H10N6O4Cl |
| Smiles | [O-]c(c(/C=N\NC(Cn1nc(cccc2)c2n1)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-18-14(23)8-21-19-11-3-1-2-4-12(11)20-21/h1-7,24H,8H2,(H,18,23)/p-1 |
| InChIK | NPBBUFXMZNTQLF-UHFFFAOYSA-M |
| TotalMolweight | 373.735 |
| Molweight | 373.735 |
| MonoisotopicMass | 373.045206 |
| CLogP | -0.0142 |
| CLogS | -3.365 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 268.69 |
| Relative PSA | 0.40761 |
| PolarSurfaceArea | 141.05 |
| Druglikeness | 0.94526 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate | 2 - 2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
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