Molecule

ID:133726

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₃NaO₅S₂
Molecular Mass
391.39783
Exact Mass
391.02725684
Charge
0
InChI
InChI=1S/C14H13N3O4S2.Na.H2O/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;;/h3-7,18H,1-2H3,(H,15,16,19);;1H2/q;+1;/p-1
InChIKey
IZBZAOZGNNQKPJ-UHFFFAOYSA-M
Canonic Smiles
Cc1cnc(s1)NC(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C.O.[Na+]
Isomeric Smiles
Cc1cnc(s1)NC(=O)C1=C(c2ccccc2S(=O)(=O)N1C)[O-].O.[Na+]
Calculated Properties
JChem
Acid pKa
4.47116
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.53962874
LogD (pH = 7.4)
-0.97548914
Log P
1.6005814
Molar Refractivity
99.1752
Polarizability
32.875427
Polar Surface Area
102.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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