Molecule

ID:70592

General Information
Structure
Molecular Formula
C₈H₈O₃
Molecular Mass
152.14732
Exact Mass
152.04734412
Charge
0
InChI
InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey
NJESAXZANHETJV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(cc1)C)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.99
LogD (pH = 5.5)
0.02
Log P
2.49
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.99
Polar Surface Area
57.53
Polarizability
15.01
Molar Refractivity
40.34
LOG S
-1.60
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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