Molecule

ID:54768

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O
Molecular Mass
168.23614
Exact Mass
168.12626314
Charge
0
InChI
InChI=1S/C9H16N2O/c1-7-5-11(3)8(2)4-9(7,12)6-10/h7-8,12H,4-5H2,1-3H3
InChIKey
JYZKVJLQFGCECG-UHFFFAOYSA-N
Canonic Smiles
N#CC1(O)CC(C)N(CC1C)C
Isomeric Smiles
C1(CN(C(CC1(O)C#N)C)C)C
Calculated Properties
JChem
Acid pKa
11.949277
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5050826
LogD (pH = 7.4)
-0.7314303
Log P
0.16820696
Molar Refractivity
47.6513
Polarizability
18.567053
Polar Surface Area
47.26
Rotatable Bonds
0
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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