Molecule

ID:66390

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-11-6(12-2)5-3-4-9-7(8)10-5/h3-4,6H,1-2H3,(H2,8,9,10)
InChIKey
OQINWXZQCAIVNK-UHFFFAOYSA-N
Canonic Smiles
COC(c1ccnc(n1)N)OC
Isomeric Smiles
Nc1nc(ccn1)C(OC)OC
Calculated Properties
JChem
Acid pKa
16.326454
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.20958592
LogD (pH = 7.4)
0.21121022
Log P
0.21123096
Molar Refractivity
44.3632
Polarizability
16.632095
Polar Surface Area
70.26
Rotatable Bonds
3
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