[4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
Formula:C19H12N4O3BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate |
| MolecularFormula | C19H12N4O3BrCl |
| Smiles | O=C(c1nccnc1)N/N=C\c(cc(cc1)Br)c1OC(c(cccc1)c1Cl)=O |
| InChI | InChI=1S/C19H12BrClN4O3/c20-13-5-6-17(28-19(27)14-3-1-2-4-15(14)21)12(9-13)10-24-25-18(26)16-11-22-7-8-23-16/h1-11H,(H,25,26) |
| InChIK | DVBLKKYVLSPNFY-UHFFFAOYSA-N |
| TotalMolweight | 459.686 |
| Molweight | 459.686 |
| MonoisotopicMass | 457.978129 |
| CLogP | 4.0155 |
| CLogS | -5.195 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.07 |
| Relative PSA | 0.26461 |
| PolarSurfaceArea | 93.54 |
| Druglikeness | 2.2516 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate | 2 - [4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
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