Molecule

ID:8707

General Information
Structure
MolImage
Molecular Formula
C₈H₆Br₂O₃
Molecular Mass
309.93944
Exact Mass
307.86836805
Charge
0
InChI
InChI=1S/C8H6Br2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
NAHPGFGVWWKSFU-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)cc(cc1Br)C(=O)O
Isomeric Smiles
c1(c(c(cc(c1)C(=O)O)Br)OC)Br
Calculated Properties
JChem
Acid pKa
4.0992017
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.596158
LogD (pH = 7.4)
-0.088778034
Log P
3.0106628
Molar Refractivity
55.023
Polarizability
21.30804
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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