Molecule

ID:22380

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3
InChIKey
JOQJEWAXHQDQAG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncccn1
Isomeric Smiles
c1ccnc(n1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.39657706
LogD (pH = 7.4)
0.3965773
Log P
0.3965773
Molar Refractivity
34.4085
Polarizability
13.032981
Polar Surface Area
52.08
Rotatable Bonds
2
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