Molecule

ID:3400

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀O₂
Molecular Mass
102.1317
Exact Mass
102.06807956
Charge
0
InChI
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey
GWYFCOCPABKNJV-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)O)C
Isomeric Smiles
CC(C)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.15
LogD (pH = 5.5)
0.60
Log P
1.21
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
5.01
Polar Surface Area
37.30
Polarizability
11.00
Molar Refractivity
26.42
LOG S
-0.80
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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