Molecule

ID:89565

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂
Molecular Mass
204.02134
Exact Mass
202.95819044
Charge
0
InChI
InChI=1S/C6H6BrNO2/c1-10-5-3-8-6(7)2-4(5)9/h2-3H,1H3,(H,8,9)
InChIKey
CIOJXZMVRSZZAL-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(cc1O)Br
Isomeric Smiles
n1c(cc(c(c1)OC)O)Br
Calculated Properties
JChem
Acid pKa
10.550455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2686044
LogD (pH = 7.4)
1.2683107
Log P
1.2686114
Molar Refractivity
40.8102
Polarizability
15.608308
Polar Surface Area
42.35
Rotatable Bonds
1
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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