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Substance Summary (SID 6039747)


Data Source:   
Depositor: ChemDB
External ID: 6842560


Properties Computed from Structure:
Molecular Weight321.12286 [g/mol]
Molecular FormulaC14H9BrO4
XLogP3-AA3.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count1
Tautomer Count2
Exact Mass319.968421
MonoIsotopic Mass319.968421
Topological Polar Surface Area59.7
Heavy Atom Count19
Formal Charge0
Complexity420
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-(5-bromofuran-2-yl)-3-hydroxy-6-methylchromen-4-one
Canonical SMILES: CC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=CC=C(O3)Br
InChI: InChI=1S/C14H9BrO4/c1-7-2-3-9-8(6-7)12(16)13(17)14(19-9)10-4-5-11(15)18-
10/h2-6,17H,1H3
InChIKey: OSDKYYUWYOOPPT-UHFFFAOYSA-N


Substance Information:
SID 6039747   
Deposit Date: 2005-09-13
Modify Date: 2005-09-13

CID 1188142   
Create Date: 2005-07-10

Related Substances:
Same: 6 Links

Similar Substances: 94 Links

     
Compound Displayed

2D

3D
Compound ID1188142
Molecular Weight321.12286 [g/mol]
Molecular FormulaC14H9BrO4
XLogP3-AA3.5
H-Bond Donor1
H-Bond Acceptor4


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