Molecule

ID:50242

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
SGTCAUQLJIKBMM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCCC(=O)O
Isomeric Smiles
C(=O)(CCOc1ccc(cc1)OC)O
Calculated Properties
JChem
Acid pKa
3.6678808
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.45693365
LogD (pH = 7.4)
-1.94523
Log P
1.3728993
Molar Refractivity
49.7684
Polarizability
19.597473
Polar Surface Area
55.76
Rotatable Bonds
5
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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