Molecule
ID:65040
General Information
Molecular Formula
C₉H₈BNO₂
Molecular Mass
172.97632
Exact Mass
173.0648089
Charge
0
InChI
InChI=1S/C9H8BNO2/c12-10(13)9-2-1-7-3-4-11-6-8(7)5-9/h1-6,12-13H
InChIKey
SVSZHSMOMDNMLS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)cncc2)O
Isomeric Smiles
c1cncc2c1ccc(c2)B(O)O
Calculated Properties
JChem
Acid pKa
8.739426
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2703822
LogD (pH = 7.4)
1.3099465
Log P
1.3301
Molar Refractivity
44.8968
Polarizability
20.17147
Polar Surface Area
53.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...