Molecule

ID:52499

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-9-4-3-7(5-8(9)11)6-10(12)14-2/h3-5,11H,6H2,1-2H3
InChIKey
NLPRPUVYIZIMMA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(c(c1)O)OC
Isomeric Smiles
c1(cc(c(cc1)OC)O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.871298
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2956332
LogD (pH = 7.4)
1.2941966
Log P
1.2956516
Molar Refractivity
50.5788
Polarizability
19.770868
Polar Surface Area
55.76
Rotatable Bonds
4
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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