Molecule

ID:69603

General Information
Structure
MolImage
Molecular Formula
C₄H₇BN₂O₂
Molecular Mass
125.92158
Exact Mass
126.06005787
Charge
0
InChI
InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
InChIKey
RYGOBSYXIIUFOR-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1)B(O)O
Isomeric Smiles
n1(ncc(c1)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.201793
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.08719289
LogD (pH = 7.4)
-0.1496449
Log P
-0.0863
Molar Refractivity
39.5069
Polarizability
12.151413
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
暂无数据
点击上传数据
References
Bioactivity
Navigation