Molecule

ID:44805

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)
InChIKey
FUBZERMWPMTSEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2CCC(C1C(=O)O)C=C2
Isomeric Smiles
C1(C(C(=O)O)C2C=CC1CC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8505323
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.93722767
LogD (pH = 7.4)
-3.8963225
Log P
0.86129165
Molar Refractivity
48.4974
Polarizability
18.574791
Polar Surface Area
74.6
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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