2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C15H11N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C15H11N6O4 |
| Smiles | [O-]c(cc1)c(/C=N\NC(Cn2nc(cccc3)c3n2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C15H12N6O4/c22-14-6-5-11(21(24)25)7-10(14)8-16-17-15(23)9-20-18-12-3-1-2-4-13(12)19-20/h1-8,22H,9H2,(H,17,23)/p-1 |
| InChIK | LAHSQHUSUVZVHG-UHFFFAOYSA-M |
| TotalMolweight | 339.29 |
| Molweight | 339.29 |
| MonoisotopicMass | 339.084179 |
| CLogP | -0.6202 |
| CLogS | -2.629 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 253.27 |
| Relative PSA | 0.43242 |
| PolarSurfaceArea | 141.05 |
| Druglikeness | 0.90758 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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 |
Click to Load Molecule:
1 - 2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[2-(benzotriazol-2-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off