Molecule

ID:103017

General Information
Structure
MolImage
Molecular Formula
C₇H₆NNaO₃
Molecular Mass
175.11721
Exact Mass
175.02453734
Charge
0
InChI
InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
InChIKey
FVVDKUPCWXUVNP-UHFFFAOYSA-M
Canonic Smiles
Nc1ccc(c(c1)O)C(=O)[O-].[Na+]
Isomeric Smiles
[Na+].Nc1cc(O)c(cc1)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6753502
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8583485
LogD (pH = 7.4)
-2.2309935
Log P
0.8250751
Molar Refractivity
50.8326
Polarizability
14.372352
Polar Surface Area
86.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation