Molecule
ID:59428
General Information
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c9-6-8-7-5(10-6)4-2-1-3-4/h4H,1-3H2,(H,8,9)
InChIKey
GWNHOOFZBSVHNW-UHFFFAOYSA-N
Canonic Smiles
Oc1nnc(o1)C1CCC1
Isomeric Smiles
o1c(nnc1O)C1CCC1
Calculated Properties
JChem
Acid pKa
3.840615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7199223
LogD (pH = 7.4)
-1.043283
Log P
0.6827998
Molar Refractivity
34.8787
Polarizability
12.722201
Polar Surface Area
59.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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