Molecule

ID:64242

General Information
Structure
MolImage
Molecular Formula
C₆H₉BN₂O₃
Molecular Mass
167.95826
Exact Mass
168.07062256
Charge
0
InChI
InChI=1S/C6H9BN2O3/c1-2-12-6-8-3-5(4-9-6)7(10)11/h3-4,10-11H,2H2,1H3
InChIKey
VTPBKJXRYUDPAJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncc(cn1)B(O)O
Isomeric Smiles
c1(B(O)O)cnc(nc1)OCC
Calculated Properties
JChem
Acid pKa
8.199064
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.27583653
LogD (pH = 7.4)
0.21299085
Log P
0.2767
Molar Refractivity
38.4256
Polarizability
16.172937
Polar Surface Area
75.47
Rotatable Bonds
3
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