Molecule
ID:33411
General Information
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3
InChIKey
RYSHIRFTLKZVIH-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)CC#N)CC
Isomeric Smiles
C(=O)(CC#N)N(CC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
0.07
LogD (pH = 5.5)
0.08
Log P
0.08
Rotatable Bonds
3
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.15
Polar Surface Area
44.10
Polarizability
14.97
Molar Refractivity
39.08
LOG S
-0.48
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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