Molecule

ID:69742

General Information
Structure
Molecular Formula
C₇H₁₂O₄
Molecular Mass
160.16778
Exact Mass
160.07355886
Charge
0
InChI
InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey
UOBSVARXACCLLH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCCC(=O)O
Isomeric Smiles
C(=O)(CCCCC(=O)OC)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.29
LogD (pH = 5.5)
-0.55
Log P
0.64
Rotatable Bonds
6
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.35
Polar Surface Area
63.60
Polarizability
16.26
Molar Refractivity
37.51
LOG S
-0.06
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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