Molecule

ID:131111

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₆NaO₅S₂
Molecular Mass
484.48455
Exact Mass
484.05995396
Charge
0
InChI
InChI=1S/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-1/t11-,13-,16-;/m1./s1
InChIKey
OJMNTWPPFNMOCJ-CFOLLTDRSA-M
Canonic Smiles
O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)c1ccccc1.[Na+]
Isomeric Smiles
Cn1c(nnn1)SCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c2ccccc2)O)SC1)C(=O)[O-].[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.43
LogD (pH = 5.5)
-2.32
Log P
0.03
Rotatable Bonds
7
H Donor
2
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
3.13
Polar Surface Area
153.37
Polarizability
44.18
Molar Refractivity
137.48
LOG S
-4.60
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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