Molecule

ID:88211

General Information
Structure
MolImage
Molecular Formula
C₈H₉BN₂O₂
Molecular Mass
175.98026
Exact Mass
176.07570794
Charge
0
InChI
InChI=1S/C8H9BN2O2/c1-5-6-3-2-4-7(9(12)13)8(6)11-10-5/h2-4,12-13H,1H3,(H,10,11)
InChIKey
NOECVYNEVSUQPU-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1[nH]nc2C)O
Isomeric Smiles
[nH]1c2c(cccc2B(O)O)c(n1)C
Calculated Properties
JChem
Acid pKa
8.477366
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.2319083
LogD (pH = 7.4)
1.197677
Log P
1.2324
Molar Refractivity
45.2101
Polarizability
19.613083
Polar Surface Area
69.14
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
暂无数据
点击上传数据
References
Bioactivity
Navigation