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C16H9O3Cl3 | Cheminformatics
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[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl] 3,4-dichlorobenzoate

Molecular Formula : C16H9O3Cl3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl] 3,4-dichlorobenzoate is a drug-like molecule.

MolName : [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl] 3,4-dichlorobenzoate

MolecularFormula : C16H9O3Cl3

Smiles : O=C(/C=C/OC(c(cc1)cc(Cl)c1Cl)=O)c(cc1)ccc1Cl

InChI : InChI=1S/C16H9Cl3O3/c17-12-4-1-10(2-5-12)15(20)7-8-22-16(21)11-3-6-13(18)14(19)9-11/h1-9H

InChIK : JNBYBUHQEJMXQU-UHFFFAOYSA-N

TotalMolweight : 355.603

Molweight : 355.603

MonoisotopicMass : 353.961726

CLogP : 4.5585

CLogS : -6.075

H Acceptors : 3

TotalSurfaceArea : 251.28

Relative PSA : 0.14358

PolarSurfaceArea : 43.37

Druglikeness : -0.40359

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

StereoCon :

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1 - [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl] 3,4-dichlorobenzoate
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