Molecule
ID:28313
General Information
Molecular Formula
C₇H₁₀N₂O
Molecular Mass
138.1671
Exact Mass
138.07931295
Charge
0
InChI
InChI=1S/C7H10N2O/c1-6-3-4-9(8-6)5-7(2)10/h3-4H,5H2,1-2H3
InChIKey
XDMSPPHMAZVVAT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cn1ccc(n1)C
Isomeric Smiles
n1(nc(cc1)C)CC(=O)C
Calculated Properties
JChem
Acid pKa
17.95223
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.33917007
LogD (pH = 7.4)
0.34007335
Log P
0.34008488
Molar Refractivity
49.1886
Polarizability
14.5013075
Polar Surface Area
34.89
Rotatable Bonds
2
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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