Molecule

ID:87712

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H,10,11)
InChIKey
YXYOLVAXVPOIMA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)CCO2
Isomeric Smiles
O1CCc2c1ccc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.352664
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33762482
LogD (pH = 7.4)
-1.410988
Log P
1.5130459
Molar Refractivity
43.087
Polarizability
16.234282
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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