Molecule

ID:70575

General Information
Structure
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Molecular Formula
C₈H₁₄O₄
Molecular Mass
174.19436
Exact Mass
174.08920893
Charge
0
InChI
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey
TYFQFVWCELRYAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCC(=O)O
Isomeric Smiles
C(=O)(CCCCCCC(=O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.17
LogD (pH = 5.5)
-0.67
Log P
1.38
Rotatable Bonds
7
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.15
Polar Surface Area
74.60
Polarizability
18.40
Molar Refractivity
41.94
LOG S
-0.91
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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