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C18H14O3Br2 | Cheminformatics
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(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one

Molecular Formula : C18H14O3Br2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-en-1-one

MolecularFormula : C18H14O3Br2

Smiles : O=C(/C=C/c1cc(Br)ccc1)c(cc1OCCCOc1c1)c1Br

InChI : InChI=1S/C18H14Br2O3/c19-13-4-1-3-12(9-13)5-6-16(21)14-10-17-18(11-15(14)20)23-8-2-7-22-17/h1,3-6,9-11H,2,7-8H2

InChIK : YKDAAOZZVNEXSI-UHFFFAOYSA-N

TotalMolweight : 438.114

Molweight : 438.114

MonoisotopicMass : 435.930967

CLogP : 5.075

CLogS : -5.96

H Acceptors : 3

TotalSurfaceArea : 262.31

Relative PSA : 0.12596

PolarSurfaceArea : 35.53

Druglikeness : -2.1836

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56522

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 : 5

StereoCon :

Click to Load Molecule:
1 - (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one
2 - (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one
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