Molecule

ID:71732

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₄
Molecular Mass
170.1626
Exact Mass
170.0579088
Charge
0
InChI
InChI=1S/C8H10O4/c1-12-8(11)7(10)4-6(9)5-2-3-5/h5H,2-4H2,1H3
InChIKey
MFRDTCKJOFHQDZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)C1CC1
Isomeric Smiles
C1(C(=O)CC(=O)C(=O)OC)CC1
Calculated Properties
JChem
Acid pKa
8.251081
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4459823
LogD (pH = 7.4)
1.389543
Log P
1.4467515
Molar Refractivity
40.0532
Polarizability
15.761966
Polar Surface Area
60.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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