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C18H14O3BrCl | Cheminformatics

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

Molecular Formula : C18H14O3BrCl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(4-chlorophenyl)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-(4-chlorophenyl)prop-2-en-1-one

MolecularFormula : C18H14O3BrCl

Smiles : O=C(/C=C/c(cc1)ccc1Cl)c(cc1OCCCOc1c1)c1Br

InChI : InChI=1S/C18H14BrClO3/c19-15-11-18-17(22-8-1-9-23-18)10-14(15)16(21)7-4-12-2-5-13(20)6-3-12/h2-7,10-11H,1,8-9H2

InChIK : BVOJLORPCRGAOE-UHFFFAOYSA-N

TotalMolweight : 393.663

Molweight : 393.663

MonoisotopicMass : 391.981483

CLogP : 4.9558

CLogS : -5.862

H Acceptors : 3

TotalSurfaceArea : 259.1

Relative PSA : 0.12752

PolarSurfaceArea : 35.53

Druglikeness : -2.0697

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 : 5

Symmetricatoms : 2

StereoCon :

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