Molecule

ID:72205

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c1-2-13-8(12)6-4-3-5-10-7(6)11-9/h3-5H,2,9H2,1H3,(H,10,11)
InChIKey
WUTSCQRRPAROJE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccnc1NN
Isomeric Smiles
c1(C(=O)OCC)c(nccc1)NN
Calculated Properties
JChem
Acid pKa
17.143698
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6905484
LogD (pH = 7.4)
1.6720121
Log P
1.7519585
Molar Refractivity
50.6952
Polarizability
18.286974
Polar Surface Area
77.24
Rotatable Bonds
4
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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