Molecule

ID:10029

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3
InChIKey
XADICJHFELMBGX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cn1)Br
Isomeric Smiles
c1(cnc(cc1)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9610928
LogD (pH = 7.4)
1.961112
Log P
1.9611123
Molar Refractivity
38.3006
Polarizability
14.854978
Polar Surface Area
22.12
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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