Molecule

ID:75331

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈NNaO₇S
Molecular Mass
357.27059
Exact Mass
356.99191688
Charge
0
InChI
InChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1/p-1
InChIKey
IFSXZLJQEKGQAF-UHFFFAOYSA-M
Canonic Smiles
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2N)O)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
S(=O)(=O)(c1c(c2c(c(c1O)N)C(=O)c1ccccc1C2=O)O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-3.6248846
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
0.9488209
LogD (pH = 7.4)
0.88772273
Log P
3.0408547
Molar Refractivity
79.314
Polarizability
30.329521
Polar Surface Area
157.82
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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