Molecule

ID:31057

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h7,13H,4-5H2,1-3H3,(H,14,15)
InChIKey
LSTANEOPKBKSDR-UHFFFAOYSA-N
Canonic Smiles
OC1CC(C)(C)Cc2c1c(C)c(o2)C(=O)O
Isomeric Smiles
c12c(c(oc1CC(CC2O)(C)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9873137
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.69702506
LogD (pH = 7.4)
-1.6989789
Log P
1.7770997
Molar Refractivity
58.7992
Polarizability
22.214502
Polar Surface Area
70.67
Rotatable Bonds
1
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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