Molecule

ID:89558

General Information
Structure
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3
InChIKey
UHMANLXCLQNQJD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)Br)O
Isomeric Smiles
n1c(c(ccc1C)O)Br
Calculated Properties
JChem
Acid pKa
7.7663994
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5551138
LogD (pH = 7.4)
1.4059386
Log P
1.5576528
Molar Refractivity
38.9385
Polarizability
14.775637
Polar Surface Area
33.12
Rotatable Bonds
0
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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