Molecule

ID:104170

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇N₆NaO₆S₂
Molecular Mass
512.49465
Exact Mass
512.05486858
Charge
0
InChI
InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1
InChIKey
ICZOIXFFVKYXOM-YCLOEFEOSA-M
Canonic Smiles
O=CO[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)c1ccccc1.[Na+]
Isomeric Smiles
[Na+].O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)[C@H](OC=O)c1ccccc1)CSc1nnnn1C)C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.04
LogD (pH = 5.5)
-1.95
Log P
0.42
Rotatable Bonds
9
H Donor
1
H Acceptors
8
Lipinski's Rule of Five
false
Acid pKa
3.10
Polar Surface Area
159.44
Polarizability
46.36
Molar Refractivity
142.14
LOG S
-4.67
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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