Molecule

ID:7923

General Information
Structure
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
KYNNBXCGXUOREX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1)Br
Isomeric Smiles
c1(cccc(c1)CC(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.178581
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.08235953
LogD (pH = 7.4)
-1.069388
Log P
2.3797467
Molar Refractivity
44.9884
Polarizability
17.418144
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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