Molecule

ID:32574

General Information
Structure
MolImage
Molecular Formula
C₈H₉BN₂O₂
Molecular Mass
175.98026
Exact Mass
176.07570794
Charge
0
InChI
InChI=1S/C8H9BN2O2/c1-11-8-4-7(9(12)13)3-2-6(8)5-10-11/h2-5,12-13H,1H3
InChIKey
OMVQAWCHQBKZCF-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)n(C)nc2)O
Isomeric Smiles
n1(ncc2ccc(cc12)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.669418
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0080003
LogD (pH = 7.4)
0.9856722
Log P
1.0083
Molar Refractivity
55.8346
Polarizability
19.612732
Polar Surface Area
58.28
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