4-nitro-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate
Formula:C16H12N7O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate is not a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate |
| MolecularFormula | C16H12N7O4 |
| Smiles | [O-]c(cc1)c(/C=N\NC(Cn2nnc(-c3ccccc3)n2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C16H13N7O4/c24-14-7-6-13(23(26)27)8-12(14)9-17-18-15(25)10-22-20-16(19-21-22)11-4-2-1-3-5-11/h1-9,24H,10H2,(H,18,25)/p-1 |
| InChIK | ALXSTFKKYVMBAO-UHFFFAOYSA-M |
| TotalMolweight | 366.316 |
| Molweight | 366.316 |
| MonoisotopicMass | 366.095078 |
| CLogP | -0.3324 |
| CLogS | -3.953 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 277.19 |
| Relative PSA | 0.43468 |
| PolarSurfaceArea | 153.94 |
| Druglikeness | -4.1295 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-nitro-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate | 2 - 4-nitro-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off