4-bromo-2-nitro-6-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate
Formula:C16H11N7O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-2-nitro-6-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate is not a drug-like molecule.
| MolName | 4-bromo-2-nitro-6-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate |
| MolecularFormula | C16H11N7O4Br |
| Smiles | [O-]c(c(/C=N\NC(Cn1nnc(-c2ccccc2)n1)=O)cc(Br)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H12BrN7O4/c17-12-6-11(15(26)13(7-12)24(27)28)8-18-19-14(25)9-23-21-16(20-22-23)10-4-2-1-3-5-10/h1-8,26H,9H2,(H,19,25)/p-1 |
| InChIK | PLMHZXUBBXSFBF-UHFFFAOYSA-M |
| TotalMolweight | 445.212 |
| Molweight | 445.212 |
| MonoisotopicMass | 444.005589 |
| CLogP | 0.3928 |
| CLogS | -4.787 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 295.82 |
| Relative PSA | 0.40731 |
| PolarSurfaceArea | 153.94 |
| Druglikeness | -5.9195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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 |
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