Molecule

ID:102613

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₃NaO₃S
Molecular Mass
327.33403
Exact Mass
327.0653566
Charge
0
InChI
InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKey
STZCRXQWRGQSJD-UHFFFAOYSA-M
Canonic Smiles
CN(c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])C.[Na+]
Isomeric Smiles
[Na+].CN(C)c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.8613095
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.3865063
LogD (pH = 7.4)
1.2930391
Log P
2.609665
Molar Refractivity
84.3064
Polarizability
30.892021
Polar Surface Area
85.16
Rotatable Bonds
4
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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