Molecule

ID:124751

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₅O₃
Molecular Mass
229.2364
Exact Mass
229.11748937
Charge
0
InChI
InChI=1S/C8H14N4.HNO3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6;2-1(3)4/h6H,1-5H2,(H3,9,10,11,12);(H,2,3,4)
InChIKey
SWXZGLGWIRTUHZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]n1)C1CCCCC1.[O-][N+](=O)O
Isomeric Smiles
n1c([nH]nc1N)C1CCCCC1.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
13.155315
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6764454
LogD (pH = 7.4)
1.6773252
Log P
1.6773372
Molar Refractivity
49.2088
Polarizability
17.637413
Polar Surface Area
67.59
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