Molecule

ID:133418

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₅NaO₇S₂
Molecular Mass
477.44731
Exact Mass
477.03888416
Charge
0
InChI
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1
InChIKey
AZZMGZXNTDTSME-JUZDKLSSSA-M
Canonic Smiles
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C.[Na+]
Isomeric Smiles
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c2csc(n2)N)SC1)C(=O)[O-].[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-4.20
LogD (pH = 5.5)
-3.15
Log P
-1.49
Rotatable Bonds
8
H Donor
2
H Acceptors
9
Lipinski's Rule of Five
true
Acid pKa
2.73
Polar Surface Area
176.34
Polarizability
41.14
Molar Refractivity
115.95
LOG S
-4.07
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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