Molecule

ID:65974

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10)
InChIKey
VAONPPCFYKJZBF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1nnc([nH]1)C
Isomeric Smiles
n1c([nH]c(n1)C)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
9.451687
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4654577
LogD (pH = 7.4)
-0.46800113
Log P
-0.46461594
Molar Refractivity
43.9722
Polarizability
16.23419
Polar Surface Area
67.87
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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