Molecule

ID:9648

General Information
Structure
MolImage
Molecular Formula
C₇H₉BO₂
Molecular Mass
135.95616
Exact Mass
136.06955993
Charge
0
InChI
InChI=1S/C7H9BO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5,9-10H,1H3
InChIKey
BJQCPCFFYBKRLM-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)B(O)O
Isomeric Smiles
c1(cc(ccc1)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.776138
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1067715
LogD (pH = 7.4)
2.0892034
Log P
2.107
Molar Refractivity
35.6447
Polarizability
15.298083
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation