Molecule

ID:5528

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1
InChIKey
YHXHKYRQLYQUIH-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](c1ccc(cc1)O)O
Isomeric Smiles
OC(=O)[C@@H](O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.3028147
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.5879587
LogD (pH = 7.4)
-2.8368485
Log P
0.5922703
Molar Refractivity
40.6847
Polarizability
15.817566
Polar Surface Area
77.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.86
LOG S
-1.34
Solubility (Water)
7.69e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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