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C23H17N2O5I | Cheminformatics
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[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate

Molecular Formula : C23H17N2O5I | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate is not a drug-like molecule.

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

MolecularFormula : C23H17N2O5I

Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c(cc1)ccc1OC(c(cccc1)c1I)=O

InChI : InChI=1S/C23H17IN2O5/c24-19-4-2-1-3-18(19)23(28)31-17-8-5-15(6-9-17)14-25-26-22(27)16-7-10-20-21(13-16)30-12-11-29-20/h1-10,13-14H,11-12H2,(H,26,27)

InChIK : HAUPJGFFKITVSU-UHFFFAOYSA-N

TotalMolweight : 528.297

Molweight : 528.297

MonoisotopicMass : 528.018221

CLogP : 5.048

CLogS : -6.389

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 334.8

Relative PSA : 0.23611

PolarSurfaceArea : 86.22

Druglikeness : -2.6348

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.64516

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

Symmetricatoms : 2

StereoCon :

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