Molecule

ID:60863

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₅
Molecular Mass
179.22232
Exact Mass
179.11709544
Charge
0
InChI
InChI=1S/C8H13N5/c9-7-10-5-11-8(13-7)12-6-3-1-2-4-6/h5-6H,1-4H2,(H3,9,10,11,12,13)
InChIKey
VARWNIIOSSJLIW-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)NC1CCCC1
Isomeric Smiles
n1c(ncnc1N)NC1CCCC1
Calculated Properties
JChem
Acid pKa
14.628853
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9310154
LogD (pH = 7.4)
1.2068666
Log P
1.2118582
Molar Refractivity
53.721
Polarizability
18.428537
Polar Surface Area
76.72
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