Molecule

ID:22571

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-4(9)3-6-8-7-5(2)10-6/h3H2,1-2H3
InChIKey
JZDZFCHYDRLYQQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1nnc(o1)C
Isomeric Smiles
o1c(nnc1C)CC(=O)C
Calculated Properties
JChem
Acid pKa
11.776511
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.5773313
LogD (pH = 7.4)
-0.57734925
Log P
-0.577331
Molar Refractivity
35.7602
Polarizability
12.893527
Polar Surface Area
55.99
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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