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C18H14NO5Br | Cheminformatics

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

Molecular Formula : C18H14NO5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-nitrophenyl)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-(3-nitrophenyl)prop-2-en-1-one

MolecularFormula : C18H14NO5Br

Smiles : [O-][N+](c1cccc(/C=C/C(c(cc2OCCCOc2c2)c2Br)=O)c1)=O

InChI : InChI=1S/C18H14BrNO5/c19-15-11-18-17(24-7-2-8-25-18)10-14(15)16(21)6-5-12-3-1-4-13(9-12)20(22)23/h1,3-6,9-11H,2,7-8H2

InChIK : CMKYDJPPEIKLAX-UHFFFAOYSA-N

TotalMolweight : 404.215

Molweight : 404.215

MonoisotopicMass : 403.005535

CLogP : 3.4282

CLogS : -5.586

H Acceptors : 6

TotalSurfaceArea : 267.35

Relative PSA : 0.23737

PolarSurfaceArea : 81.35

Druglikeness : -7.1999

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.56

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

AcidicOxygens : 1

StereoCon :

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