Molecule

ID:113307

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₄O₂
Molecular Mass
182.1799
Exact Mass
182.08037558
Charge
0
InChI
InChI=1S/C7H10N4O2/c1-4-3-6(13)9-7(8-4)11-10-5(2)12/h3H,1-2H3,(H,10,12)(H2,8,9,11,13)
InChIKey
HSQHYGMRVXMHAW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NNc1nc(C)cc(n1)O
Isomeric Smiles
n1c(nc(cc1O)C)NNC(=O)C
Calculated Properties
JChem
Acid pKa
11.718127
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.24943466
LogD (pH = 7.4)
0.24943353
Log P
0.24945278
Molar Refractivity
47.6427
Polarizability
17.041605
Polar Surface Area
87.14
Rotatable Bonds
2
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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