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C16H13O4Br | Cheminformatics
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(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(furan-2-yl)prop-2-en-1-one

Molecular Formula : C16H13O4Br | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(furan-2-yl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C16H13O4Br

Smiles : O=C(/C=C/c1ccco1)c(cc1OCCCOc1c1)c1Br

InChI : InChI=1S/C16H13BrO4/c17-13-10-16-15(20-7-2-8-21-16)9-12(13)14(18)5-4-11-3-1-6-19-11/h1,3-6,9-10H,2,7-8H2

InChIK : GSPUYKYTTLHHNC-UHFFFAOYSA-N

TotalMolweight : 349.179

Molweight : 349.179

MonoisotopicMass : 347.999721

CLogP : 3.5385

CLogS : -4.808

H Acceptors : 4

TotalSurfaceArea : 233.37

Relative PSA : 0.20204

PolarSurfaceArea : 48.67

Druglikeness : -1.7849

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 5

StereoCon :

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