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C18H13O3BrCl2 | Cheminformatics

(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,4-dichlorophenyl)prop-2-en-1-one

Molecular Formula : C18H13O3BrCl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,4-dichlorophenyl)prop-2-en-1-one is not a drug-like molecule.

MolName : (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,4-dichlorophenyl)prop-2-en-1-one

MolecularFormula : C18H13O3BrCl2

Smiles : O=C(/C=C/c(ccc(Cl)c1)c1Cl)c(cc1OCCCOc1c1)c1Br

InChI : InChI=1S/C18H13BrCl2O3/c19-14-10-18-17(23-6-1-7-24-18)9-13(14)16(22)5-3-11-2-4-12(20)8-15(11)21/h2-5,8-10H,1,6-7H2

InChIK : DWQUIVWMJGKCCP-UHFFFAOYSA-N

TotalMolweight : 428.108

Molweight : 428.108

MonoisotopicMass : 425.94251

CLogP : 5.5618

CLogS : -6.598

H Acceptors : 3

TotalSurfaceArea : 274.52

Relative PSA : 0.12036

PolarSurfaceArea : 35.53

Druglikeness : -2.0697

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58333

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

StereoCon :

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