Molecule

ID:11277

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-8(2)4-5(3-6(9)10)7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10)
InChIKey
XDUMFQUFEARYLP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CC(OC1=O)(C)C
Isomeric Smiles
C1(=O)OC(CC1CC(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.242052
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7649546
LogD (pH = 7.4)
-2.4903915
Log P
0.51401615
Molar Refractivity
40.206
Polarizability
16.128157
Polar Surface Area
63.6
Rotatable Bonds
2
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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