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C21H12N2O3BrCl3 | Cheminformatics
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[4-bromo-2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

Molecular Formula : C21H12N2O3BrCl3 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
[4-bromo-2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.

MolName : [4-bromo-2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

MolecularFormula : C21H12N2O3BrCl3

Smiles : O=C(c(cc1)cc(Cl)c1Cl)N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Cl)=O

InChI : InChI=1S/C21H12BrCl3N2O3/c22-15-4-8-19(30-21(29)12-1-5-16(23)6-2-12)14(9-15)11-26-27-20(28)13-3-7-17(24)18(25)10-13/h1-11H,(H,27,28)

InChIK : KPDPMJLXBGDKMN-UHFFFAOYSA-N

TotalMolweight : 526.6

Molweight : 526.6

MonoisotopicMass : 523.909685

CLogP : 7.1753

CLogS : -8.233

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 339.39

Relative PSA : 0.17399

PolarSurfaceArea : 67.76

Druglikeness : 2.2516

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 1

Symmetricatoms : 2

StereoCon :

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1 - [4-bromo-2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
2 - [4-bromo-2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
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