4-bromo-2-[(Z)-(2-cyanoethylhydrazinylidene)methyl]-6-nitrophenolate
Formula:C10H8N4O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-2-[(Z)-(2-cyanoethylhydrazinylidene)methyl]-6-nitrophenolate is a drug-like molecule.
| MolName | 4-bromo-2-[(Z)-(2-cyanoethylhydrazinylidene)methyl]-6-nitrophenolate |
| MolecularFormula | C10H8N4O3Br |
| Smiles | N#CCCN/N=C\c1cc(Br)cc([N+]([O-])=O)c1[O-] |
| InChI | InChI=1S/C10H9BrN4O3/c11-8-4-7(6-14-13-3-1-2-12)10(16)9(5-8)15(17)18/h4-6,13,16H,1,3H2/p-1 |
| InChIK | PVLVGPYNFXDTGZ-UHFFFAOYSA-M |
| TotalMolweight | 312.103 |
| Molweight | 312.103 |
| MonoisotopicMass | 310.977977 |
| CLogP | -0.3127 |
| CLogS | -3.985 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 208.54 |
| Relative PSA | 0.38952 |
| PolarSurfaceArea | 117.06 |
| Druglikeness | -11.367 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-bromo-2-[(Z)-(2-cyanoethylhydrazinylidene)methyl]-6-nitrophenolate | 2 - 4-bromo-2-[(Z)-(2-cyanoethylhydrazinylidene)methyl]-6-nitrophenolate
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