[4-bromo-2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Molecular Formula : C22H15N3O6BrCl | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |[4-bromo-2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.
MolName : [4-bromo-2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
MolecularFormula : C22H15N3O6BrCl |
Smiles : [O-][N+](c(cc1)ccc1C(Oc(cc1)c(/C=N\NC(COc(cc2)ccc2Cl)=O)cc1Br)=O)=O |
InChI : InChI=1S/C22H15BrClN3O6/c23-16-3-10-20(33-22(29)14-1-6-18(7-2-14)27(30)31)15(11-16)12-25-26-21(28)13-32-19-8-4-17(24)5-9-19/h1-12H,13H2,(H,26,28) |
InChIK : DRQOOMWAXJDIDO-UHFFFAOYSA-N |
TotalMolweight : 532.733 |
Molweight : 532.733 |
MonoisotopicMass : 530.983275 |
CLogP : 4.6166 |
CLogS : -7.001 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 355.98 |
Relative PSA : 0.27943 |
PolarSurfaceArea : 122.81 |
Druglikeness : -2.8167 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.63636 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
1 - [4-bromo-2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
2 - [4-bromo-2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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