Molecule

ID:75352

General Information
Structure
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,10H,5H2
InChIKey
SGPKEYSZPHMVNI-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccccc1O
Isomeric Smiles
O=C(c1c(cccc1)O)CBr
Calculated Properties
JChem
Acid pKa
9.092807
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.600057
LogD (pH = 7.4)
2.5915093
Log P
2.600167
Molar Refractivity
46.1784
Polarizability
17.466158
Polar Surface Area
37.3
Rotatable Bonds
2
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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