Molecule

ID:40864

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₂
Molecular Mass
156.18238
Exact Mass
156.08987763
Charge
0
InChI
InChI=1S/C7H12N2O2/c1-5-6(3-4-10)7(11)9(2)8-5/h8,10H,3-4H2,1-2H3
InChIKey
KAIKGPHUWGZNMW-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCO)c(=O)n([nH]1)C
Isomeric Smiles
c1(c(=O)n([nH]c1C)C)CCO
Calculated Properties
JChem
Acid pKa
7.8078213
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9796454
LogD (pH = 7.4)
-1.1109581
Log P
-0.97764015
Molar Refractivity
53.2442
Polarizability
15.659141
Polar Surface Area
52.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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