Molecule

ID:30220

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃NO₂
Molecular Mass
119.16222
Exact Mass
119.09462866
Charge
0
InChI
InChI=1S/C5H13NO2/c1-2-8-4-5(7)3-6/h5,7H,2-4,6H2,1H3
InChIKey
PCXPPKOCUWQETF-UHFFFAOYSA-N
Canonic Smiles
CCOCC(CN)O
Isomeric Smiles
C(O)(CN)COCC
Calculated Properties
JChem
Acid pKa
14.115196
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.9365664
LogD (pH = 7.4)
-3.0196505
Log P
-0.94596136
Molar Refractivity
31.6734
Polarizability
12.789923
Polar Surface Area
55.48
Rotatable Bonds
4
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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