Molecule

ID:117889

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃O₂
Molecular Mass
129.11728
Exact Mass
129.05382648
Charge
0
InChI
InChI=1S/C4H7N3O2/c1-8-2-3-6-7-4(5)9-3/h2H2,1H3,(H2,5,7)
InChIKey
PCSCBXATDIODSV-UHFFFAOYSA-N
Canonic Smiles
COCc1nnc(o1)N
Isomeric Smiles
o1c(nnc1COC)N
Calculated Properties
JChem
Acid pKa
11.509087
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.241048
LogD (pH = 7.4)
-1.241079
Log P
-1.2410473
Molar Refractivity
32.0514
Polarizability
11.11421
Polar Surface Area
74.17
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