Molecule

ID:40865

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀N₂O₂
Molecular Mass
142.1558
Exact Mass
142.07422757
Charge
0
InChI
InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)
InChIKey
DJBJHPDVWKRAJB-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH][nH]c1=O
Isomeric Smiles
c1(c(=O)[nH][nH]c1C)CCO
Calculated Properties
JChem
Acid pKa
7.995047
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.2026204
LogD (pH = 7.4)
-1.2931052
Log P
-1.2013162
Molar Refractivity
48.3475
Polarizability
13.833102
Polar Surface Area
61.36
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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