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C18H15O4Cl | Cheminformatics
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(E)-1-(4-chloro-2-hydroxyphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one

Molecular Formula : C18H15O4Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(4-chloro-2-hydroxyphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one

MolecularFormula : C18H15O4Cl

Smiles : Oc(cc(cc1)Cl)c1C(/C=C/c(cc1)cc2c1OCCCO2)=O

InChI : InChI=1S/C18H15ClO4/c19-13-4-5-14(16(21)11-13)15(20)6-2-12-3-7-17-18(10-12)23-9-1-8-22-17/h2-7,10-11,21H,1,8-9H2

InChIK : GVOZIOWVTNRWID-UHFFFAOYSA-N

TotalMolweight : 330.766

Molweight : 330.766

MonoisotopicMass : 330.065887

CLogP : 3.8849

CLogS : -4.732

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 246.82

Relative PSA : 0.18694

PolarSurfaceArea : 55.76

Druglikeness : -0.2189

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6087

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

StereoCon :

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1 - (E)-1-(4-chloro-2-hydroxyphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
2 - (E)-1-(4-chloro-2-hydroxyphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
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