Molecule

ID:101072

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,6H,4-5H2
InChIKey
BJXUCBAQZJITKD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc2c1OCCO2
Isomeric Smiles
c12c(C=O)cccc1OCCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1988807
LogD (pH = 7.4)
1.1988807
Log P
1.1988807
Molar Refractivity
43.5994
Polarizability
16.550568
Polar Surface Area
35.53
Rotatable Bonds
1
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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