Molecule

ID:43797

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₄
Molecular Mass
156.13602
Exact Mass
156.04225874
Charge
0
InChI
InChI=1S/C7H8O4/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3
InChIKey
RLWWKLWEBQOOAB-UHFFFAOYSA-N
Canonic Smiles
COc1coc(cc1=O)CO
Isomeric Smiles
c1(c(=O)cc(oc1)CO)OC
Calculated Properties
JChem
Acid pKa
14.349794
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.38765466
LogD (pH = 7.4)
-0.3876547
Log P
-0.38765466
Molar Refractivity
40.0169
Polarizability
14.575892
Polar Surface Area
55.76
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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