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CBMicro_002093,STOCK2S-62705,ZINC00934302,BIM-0001979.P001,EU-0073700,

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摘 要:CBMicro_002093,STOCK2S-62705,ZINC00934302,BIM-0001979.P001,EU-0073700,UNM000000577101, 3-(2-bromophenoxy)-7-methoxy-2-(trifluoromethyl)chromen-4-one,Canonical SMILES: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC=CC=C3Br,InChI: InChI=1/C17H10BrF3O4/c1
[Synonyms]
CBMicro_002093
STOCK2S-62705
ZINC00934302
BIM-0001979.P001
EU-0073700
UNM000000577101

[Structure]
CBMicro_002093,STOCK2S-62705,ZINC00934302,BIM-0001979.P001,EU-0073700,

[ Properties Computed from Structure]
Molecular Weight415.15811 [g/mol]
Molecular FormulaC17H10BrF3O4
XLogP5.1
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count3
Exact Mass413.971456
MonoIsotopic Mass413.971456
Topological Polar Surface Area44.8
Heavy Atom Count25
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-(2-bromophenoxy)-7-methoxy-2-(trifluoromethyl)chromen-4-one
Canonical SMILES: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC=CC=C3Br
InChI: InChI=1/C17H10BrF3O4/c1-23-9-6-7-10-13(8-9)25-16(17(19,
20)21)15(14(10)22)24-12-5-3-2-4-11(12)18/h2-8H,1H3

 
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