Molecule

ID:66806

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-7-8(11-2-1-10-7)12-3-5-13-6-4-12/h1-2H,3-6H2,(H2,9,10)
InChIKey
NTDKLDOLZNULLH-UHFFFAOYSA-N
Canonic Smiles
Nc1nccnc1N1CCOCC1
Isomeric Smiles
c1(c(nccn1)N1CCOCC1)N
Calculated Properties
JChem
Acid pKa
19.781733
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.21329042
LogD (pH = 7.4)
-0.21257564
Log P
-0.21256652
Molar Refractivity
50.5747
Polarizability
18.179241
Polar Surface Area
64.27
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