Molecule

ID:113754

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h6,11H,2-4H2,1H3,(H,12,13)
InChIKey
OTWYAVWSDOKNFY-UHFFFAOYSA-N
Canonic Smiles
OC1CCCc2c1c(C)c(o2)C(=O)O
Isomeric Smiles
c1(c(oc2c1C(O)CCC2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9887543
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2827815
LogD (pH = 7.4)
-2.2858782
Log P
1.1900336
Molar Refractivity
49.7755
Polarizability
18.567244
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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