Molecule

ID:130579

General Information
Structure
MolImage
Molecular Formula
C₇H₇NaO₅
Molecular Mass
194.11725
Exact Mass
194.01911761
Charge
0
InChI
InChI=1S/C7H6O4.Na.H2O/c8-4-1-2-6(9)5(3-4)7(10)11;;/h1-3,8-9H,(H,10,11);;1H2/q;+1;/p-1
InChIKey
SYGYBOPDUUSVNE-UHFFFAOYSA-M
Canonic Smiles
Oc1ccc(c(c1)C(=O)[O-])O.O.[Na+]
Isomeric Smiles
c1cc(c(cc1O)C(=O)[O-])O.O.[Na+]
Calculated Properties
JChem
Acid pKa
2.5281777
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1924361
LogD (pH = 7.4)
-1.8374895
Log P
1.6736981
Molar Refractivity
48.1131
Polarizability
13.873535
Polar Surface Area
80.59
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
No Data Available
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Molecule Details
References
Bioactivity
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