Molecule

ID:2552

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₄
Molecular Mass
154.12014
Exact Mass
154.02660867
Charge
0
InChI
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
InChIKey
UIAFKZKHHVMJGS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(O)cc1O
Calculated Properties
JChem
Acid pKa
3.099538
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.6973806
LogD (pH = 7.4)
-1.7894752
Log P
1.6736981
Molar Refractivity
37.276
Polarizability
13.966498
Polar Surface Area
77.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.23
LOG S
-1.1
Solubility (Water)
1.24e+01 g/l
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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