Molecule

ID:57598

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-3-9-4-7(5-10)6(2)8-9/h4,10H,3,5H2,1-2H3
InChIKey
DEJRCKAOAKAAHB-UHFFFAOYSA-N
Canonic Smiles
OCc1cn(nc1C)CC
Isomeric Smiles
n1(cc(c(n1)C)CO)CC
Calculated Properties
JChem
Acid pKa
14.597979
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.12137556
LogD (pH = 7.4)
0.121927164
Log P
0.12193423
Molar Refractivity
51.1174
Polarizability
14.961349
Polar Surface Area
38.05
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
No Data Available
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Molecule Details
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References
Bioactivity
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