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C16H13N2O4Cl | Cheminformatics
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2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid

Molecular Formula : C16H13N2O4Cl | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid is a drug-like molecule.

MolName : 2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid

MolecularFormula : C16H13N2O4Cl

Smiles : OC(c(cc(cc1)N/N=C\c(cc2)cc3c2OCCO3)c1Cl)=O

InChI : InChI=1S/C16H13ClN2O4/c17-13-3-2-11(8-12(13)16(20)21)19-18-9-10-1-4-14-15(7-10)23-6-5-22-14/h1-4,7-9,19H,5-6H2,(H,20,21)

InChIK : YRBRYHZSBAQCLX-UHFFFAOYSA-N

TotalMolweight : 332.742

Molweight : 332.742

MonoisotopicMass : 332.056385

CLogP : 4.9108

CLogS : -4.08

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 242.78

Relative PSA : 0.28466

PolarSurfaceArea : 80.15

Druglikeness : -5.276

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.6087

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

AcidicOxygens : 1

StereoCon :

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1 - 2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid
2 - 2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid
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