Molecule

ID:136459

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₃
Molecular Mass
132.15768
Exact Mass
132.07864424
Charge
0
InChI
InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
InChIKey
IWHLYPDWHHPVAA-UHFFFAOYSA-N
Canonic Smiles
OCCCCCC(=O)O
Isomeric Smiles
C(C(=O)O)CCCCO
Calculated Properties
JChem
Acid pKa
4.710102
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.48017836
LogD (pH = 7.4)
-2.2578797
Log P
0.3742175
Molar Refractivity
33.0023
Polarizability
12.974418
Polar Surface Area
57.53
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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