Molecule

ID:17619

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-3-4-9-5-8(7-12)6-10(14-2)11(9)13/h3,5-7,13H,1,4H2,2H3
InChIKey
IJGXTTPJTDSRBO-UHFFFAOYSA-N
Canonic Smiles
C=CCc1cc(C=O)cc(c1O)OC
Isomeric Smiles
c1(c(c(cc(c1)C=O)OC)O)CC=C
Calculated Properties
JChem
Acid pKa
7.6249256
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.319862
LogD (pH = 7.4)
2.122075
Log P
2.3230822
Molar Refractivity
55.3734
Polarizability
20.62497
Polar Surface Area
46.53
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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