Molecule

ID:2028

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₃
Molecular Mass
152.14732
Exact Mass
152.04734412
Charge
0
InChI
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
InChIKey
IWYDHOAUDWTVEP-ZETCQYMHSA-N
Canonic Smiles
O[C@@H](c1ccccc1)C(=O)O
Isomeric Smiles
O[C@H](C(=O)O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.39
LogD (pH = 5.5)
-0.85
Log P
0.90
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.75
Polar Surface Area
57.53
Polarizability
14.66
Molar Refractivity
38.70
LOG S
-1.21
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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