Molecule

ID:107142

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂
Molecular Mass
155.19432
Exact Mass
155.09462866
Charge
0
InChI
InChI=1S/C8H13NO2/c1-3-9(4-2)7-5-6-8(10)11/h3-4,6H2,1-2H3,(H,10,11)
InChIKey
LMJVZBUHZIQDQH-UHFFFAOYSA-N
Canonic Smiles
CCN(C#CCC(=O)O)CC
Isomeric Smiles
CCN(CC)C#CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9391072
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.317279
LogD (pH = 7.4)
-2.3150792
Log P
-2.3113575
Molar Refractivity
42.5388
Polarizability
16.0379
Polar Surface Area
40.54
Rotatable Bonds
5
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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