Molecule

ID:54826

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₄NaO₃S
Molecular Mass
302.28481
Exact Mass
302.04495551
Charge
0
InChI
InChI=1S/C11H11N4O3S.Na/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9;/h2-7H,12H2,1H3;/q-1;+1
InChIKey
UMKFIJKKXUZOJY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nn1)[N-]S(=O)(=O)c1ccc(cc1)N.[Na+]
Isomeric Smiles
S(=O)(=O)([N-]c1nnc(OC)cc1)c1ccc(N)cc1.[Na+]
Calculated Properties
JChem
Acid pKa
6.8447905
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.4486758
LogD (pH = 7.4)
-0.047052328
Log P
0.46578658
Molar Refractivity
71.5872
Polarizability
26.868721
Polar Surface Area
104.4
Rotatable Bonds
3
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
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References
Bioactivity
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