Molecule

ID:12762

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₆O₂
Molecular Mass
208.17742
Exact Mass
208.07087353
Charge
0
InChI
InChI=1S/C7H8N6O2/c1-3-5(4(2)14)9-12-13(3)7-6(8)10-15-11-7/h1-2H3,(H2,8,10)
InChIKey
INMLIYBPSFHPNL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nnn(c1C)c1nonc1N
Isomeric Smiles
n1(c2c(non2)N)nnc(c1C)C(=O)C
Calculated Properties
JChem
Acid pKa
12.593912
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.22991826
LogD (pH = 7.4)
-0.22992058
Log P
-0.22991797
Molar Refractivity
53.6552
Polarizability
17.868681
Polar Surface Area
112.72
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