Molecule

ID:113941

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-9(2)5-3-4-10(9,8(13)14)7(12)6(5)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKey
IUDWGHRBQRGLDJ-UHFFFAOYSA-N
Canonic Smiles
O=C1C2CCC(C1=O)(C2(C)C)C(=O)O
Isomeric Smiles
C12(C(=O)C(=O)C(C1(C)C)CC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9136686
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.25277314
LogD (pH = 7.4)
-1.3611795
Log P
1.8452964
Molar Refractivity
46.9801
Polarizability
18.460018
Polar Surface Area
71.44
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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