Molecule

ID:104992

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₃NaO₃S
Molecular Mass
355.38719
Exact Mass
355.09665673
Charge
0
InChI
InChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKey
YZORUOZKRBVLEG-UHFFFAOYSA-M
Canonic Smiles
CCN(c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])CC.[Na+]
Isomeric Smiles
[Na+].CCN(CC)c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.8674273
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.4240274
LogD (pH = 7.4)
2.0148263
Log P
3.334122
Molar Refractivity
93.8036
Polarizability
34.56291
Polar Surface Area
85.16
Rotatable Bonds
6
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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