[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-bromobenzoate
Formula:C15H13N4O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-bromobenzoate is a drug-like molecule.
| MolName | [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C15H13N4O2Br |
| Smiles | NC(N)=N/N=C/c(cc1)ccc1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C15H13BrN4O2/c16-12-5-3-11(4-6-12)14(21)22-13-7-1-10(2-8-13)9-19-20-15(17)18/h1-9H,(H4,17,18,20) |
| InChIK | LRANVMGLXVOWOU-UHFFFAOYSA-N |
| TotalMolweight | 361.198 |
| Molweight | 361.198 |
| MonoisotopicMass | 360.022187 |
| CLogP | 4.029 |
| CLogS | -5.294 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 244.17 |
| Relative PSA | 0.31372 |
| PolarSurfaceArea | 103.06 |
| Druglikeness | -0.64257 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-bromobenzoate | 2 - [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-bromobenzoate
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