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CBKinase1_002321,CBKinase1_014721,STK182006,ZINC00312037, 2-(4-bromo-3

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摘 要:CBKinase1_002321,CBKinase1_014721,STK182006,ZINC00312037, 2-(4-bromo-3,5-dimethylphenoxy)-N-(furan-2-ylmethyl)acetamide,Canonical SMILES: CC1=CC(=CC(=C1Br)C)OCC(=O)NCC2=CC=CO2,InChI: InChI=1/C15H16BrNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-8-12-4
[Synonyms]
CBKinase1_002321
CBKinase1_014721
STK182006
ZINC00312037

[Structure]
CBKinase1_002321,CBKinase1_014721,STK182006,ZINC00312037, 2-(4-bromo-3

[ Properties Computed from Structure]
Molecular Weight338.19644 [g/mol]
Molecular FormulaC15H16BrNO3
XLogP2.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass337.031356
MonoIsotopic Mass337.031356
Topological Polar Surface Area51.5
Heavy Atom Count20
Formal Charge0
Complexity314
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: 2-(4-bromo-3,5-dimethylphenoxy)-N-(furan-2-ylmethyl)acetamide
Canonical SMILES: CC1=CC(=CC(=C1Br)C)OCC(=O)NCC2=CC=CO2
InChI: InChI=1/C15H16BrNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-8-12-4-3-5-
19-12/h3-7H,8-9H2,1-2H3,(H,17,18)/f/h17H

 
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