Molecule
ID:34631
General Information
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c7-6-9-8-5(10-6)4-2-1-3-4/h4H,1-3H2,(H2,7,9)
InChIKey
XJOJXINBSJBDHU-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)C1CCC1
Isomeric Smiles
C1CCC1c1oc(nn1)N
Calculated Properties
JChem
Acid pKa
12.863546
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15743838
LogD (pH = 7.4)
0.1574378
Log P
0.15743922
Molar Refractivity
37.5982
Polarizability
13.205912
Polar Surface Area
64.94
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...