Molecule

ID:79704

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-6(11)7-4-9(13-2)10(14-3)5-8(7)12/h4-5,12H,1-3H3
InChIKey
KEQHBVWVKYHDCS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)C)c(cc1OC)O
Isomeric Smiles
O=C(c1cc(c(cc1O)OC)OC)C
Calculated Properties
JChem
Acid pKa
10.50958
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5619813
LogD (pH = 7.4)
1.5616506
Log P
1.5619855
Molar Refractivity
51.3681
Polarizability
19.73936
Polar Surface Area
55.76
Rotatable Bonds
3
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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