Molecule

ID:66859

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3,(H2,8,10)
InChIKey
BLPDHDYKCBRILY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(cn1)N
Isomeric Smiles
c1(cnc(cn1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.63971
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.150436
LogD (pH = 7.4)
-0.15043226
Log P
-0.15043221
Molar Refractivity
43.16
Polarizability
16.013956
Polar Surface Area
78.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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