Molecule

ID:9450

General Information
Structure
MolImage
Molecular Formula
C₇H₉BO₃
Molecular Mass
151.95556
Exact Mass
152.06447455
Charge
0
InChI
InChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey
VOAAEKKFGLPLLU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)B(O)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.881573
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3869206
LogD (pH = 7.4)
1.3730782
Log P
1.3871
Molar Refractivity
37.0667
Polarizability
16.051516
Polar Surface Area
49.69
Rotatable Bonds
2
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