Molecule
ID:33569
General Information
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-2-7(6-10)9-5-3-4-8-9/h3-5,7,10H,2,6H2,1H3
InChIKey
HYXMEOVFOVGIPC-UHFFFAOYSA-N
Canonic Smiles
CCC(n1cccn1)CO
Isomeric Smiles
n1(nccc1)C(CO)CC
Calculated Properties
JChem
Acid pKa
14.941808
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6499804
LogD (pH = 7.4)
0.65009975
Log P
0.6501013
Molar Refractivity
50.1965
Polarizability
15.0451355
Polar Surface Area
38.05
Rotatable Bonds
3
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
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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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