Molecule

ID:40120

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO₃
Molecular Mass
243.05408
Exact Mass
241.95785608
Charge
0
InChI
InChI=1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2
InChIKey
QBXCVQVFPVXAGS-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
c12cc(C(=O)CBr)ccc1OCO2
Calculated Properties
JChem
Acid pKa
15.505511
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8769659
LogD (pH = 7.4)
1.8769659
Log P
1.8769659
Molar Refractivity
49.9644
Polarizability
19.40277
Polar Surface Area
35.53
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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