Molecule

ID:63772

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c1-9-5-2-3-6(7)8-4-5/h2-4H,1H3
InChIKey
WULVUFYZVYHTFX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nc1)Br
Isomeric Smiles
c1(cnc(cc1)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5721598
LogD (pH = 7.4)
1.5721766
Log P
1.5721768
Molar Refractivity
38.8293
Polarizability
14.9000435
Polar Surface Area
22.12
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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