Molecule

ID:36944

General Information
Structure
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-8-3-2-5(7-8)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKey
ZRHVPSJSUOYNOY-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(n1)CC(=O)O
Isomeric Smiles
n1(ccc(n1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8173416
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2702104
LogD (pH = 7.4)
-2.834109
Log P
0.4247045
Molar Refractivity
45.897
Polarizability
13.164797
Polar Surface Area
55.12
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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