Molecule

ID:53241

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅O
Molecular Mass
193.20584
Exact Mass
193.09636
Charge
0
InChI
InChI=1S/C8H11N5O/c9-7(14)6-4-3-11-2-1-5(4)12-8(10)13-6/h11H,1-3H2,(H2,9,14)(H2,10,12,13)
InChIKey
YPNGJXZBJVKMCT-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2CCNCc2c(n1)C(=O)N
Isomeric Smiles
C1CNCc2c1nc(nc2C(=O)N)N
Calculated Properties
JChem
Acid pKa
13.583591
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.873495
LogD (pH = 7.4)
-2.1509118
Log P
-1.2358531
Molar Refractivity
52.0549
Polarizability
18.82074
Polar Surface Area
106.92
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