Molecule

ID:64193

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂
Molecular Mass
155.19432
Exact Mass
155.09462866
Charge
0
InChI
InChI=1S/C8H13NO2/c1-5-6-9-7(10)11-8(2,3)4/h1H,6H2,2-4H3,(H,9,10)
InChIKey
DSPYCWLYGXGJNJ-UHFFFAOYSA-N
Canonic Smiles
C#CCNC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(OC(C)(C)C)NCC#C
Calculated Properties
JChem
Acid pKa
13.900873
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.0947216
LogD (pH = 7.4)
1.0947214
Log P
1.0947216
Molar Refractivity
42.372
Polarizability
16.283527
Polar Surface Area
38.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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