Molecule

ID:44404

General Information
Structure
Molecular Formula
C₈H₁₄O₄
Molecular Mass
174.19436
Exact Mass
174.08920893
Charge
0
InChI
InChI=1S/C8H14O4/c1-8(2,7(11)12-3)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
InChIKey
ZROBYBYCKVTNOI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(CCC(=O)O)(C)C
Isomeric Smiles
C(=O)(C(CCC(=O)O)(C)C)OC
Calculated Properties
JChem
Acid pKa
4.4511065
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.20635228
LogD (pH = 7.4)
-1.5571083
Log P
1.2909803
Molar Refractivity
41.9826
Polarizability
16.831173
Polar Surface Area
63.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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