Molecule

ID:33026

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₂
Molecular Mass
228.04274
Exact Mass
226.95819044
Charge
0
InChI
InChI=1S/C8H6BrNO2/c9-5-1-8-7(10-3-5)2-6(4-11)12-8/h1-3,11H,4H2
InChIKey
ZRGSQDAFELBQJZ-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(o1)cc(cn2)Br
Isomeric Smiles
c1(cnc2c(c1)oc(c2)CO)Br
Calculated Properties
JChem
Acid pKa
13.597608
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.221932
LogD (pH = 7.4)
1.2219505
Log P
1.2219511
Molar Refractivity
46.6864
Polarizability
19.1148
Polar Surface Area
46.26
Rotatable Bonds
1
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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