Molecule

ID:87123

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₄
Molecular Mass
148.15708
Exact Mass
148.07355886
Charge
0
InChI
InChI=1S/C6H12O4/c1-6(4-5(7)8)9-2-3-10-6/h5,7-8H,2-4H2,1H3
InChIKey
HYFVSVLQVUOBPB-UHFFFAOYSA-N
Canonic Smiles
OC(CC1(C)OCCO1)O
Isomeric Smiles
O1C(CC(O)O)(OCC1)C
Calculated Properties
JChem
Acid pKa
12.388428
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.45020825
LogD (pH = 7.4)
-0.45021266
Log P
-0.4502082
Molar Refractivity
33.6204
Polarizability
13.797927
Polar Surface Area
58.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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