Molecule

ID:12402

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆Br₂O
Molecular Mass
337.99414
Exact Mass
335.87853881
Charge
0
InChI
InChI=1S/C13H6Br2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H
InChIKey
CWGRCRZFJOXQFV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)c1c2ccc(c1)Br
Isomeric Smiles
c12c3c(C(=O)c1cc(cc2)Br)cc(cc3)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.6440835
LogD (pH = 7.4)
4.6440835
Log P
4.6440835
Molar Refractivity
70.9573
Polarizability
28.123617
Polar Surface Area
17.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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