Molecule
ID:118444
General Information
Molecular Formula
C₅H₁₃NO₂
Molecular Mass
119.16222
Exact Mass
119.09462866
Charge
0
InChI
InChI=1S/C5H13NO2/c1-5(7,3-6)4-8-2/h7H,3-4,6H2,1-2H3
InChIKey
XADTUXGTPMQVJD-UHFFFAOYSA-N
Canonic Smiles
CC(CN)(COC)O
Isomeric Smiles
C(O)(CN)(COC)C
Calculated Properties
JChem
Acid pKa
13.936533
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.017864
LogD (pH = 7.4)
-3.1464927
Log P
-1.0221926
Molar Refractivity
31.563
Polarizability
12.789923
Polar Surface Area
55.48
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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