Molecule

ID:80747

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)
InChIKey
WEVFUSSJCGAVOH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Cc2c(O1)cccc2
Isomeric Smiles
O1C(C(=O)O)Cc2ccccc12
Calculated Properties
JChem
Acid pKa
3.519733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.42729282
LogD (pH = 7.4)
-1.8239952
Log P
1.5454026
Molar Refractivity
41.6607
Polarizability
16.335154
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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