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C23H17N2O5Br | Cheminformatics
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[3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate

Molecular Formula : C23H17N2O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate is not a drug-like molecule.

MolName : [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate

MolecularFormula : C23H17N2O5Br

Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c1cccc(OC(c(cccc2)c2Br)=O)c1

InChI : InChI=1S/C23H17BrN2O5/c24-19-7-2-1-6-18(19)23(28)31-17-5-3-4-15(12-17)14-25-26-22(27)16-8-9-20-21(13-16)30-11-10-29-20/h1-9,12-14H,10-11H2,(H,26,27)

InChIK : YYJDGXJVKTZZHZ-UHFFFAOYSA-N

TotalMolweight : 481.301

Molweight : 481.301

MonoisotopicMass : 480.032084

CLogP : 5.3361

CLogS : -6.207

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 327.15

Relative PSA : 0.24163

PolarSurfaceArea : 86.22

Druglikeness : -4.8843

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 5

StereoCon :

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1 - [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
2 - [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
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