Molecule

ID:134286

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₃Na₄O₁₃PS₂
Molecular Mass
617.320221
Exact Mass
616.91399321
Charge
0
InChI
InChI=1S/C14H14N3O12PS2.4Na.H2O/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;;1H2/q;4*+1;/p-4/b17-16+;;;;;
InChIKey
JTTDHFFNVGHDLN-YDTRVRFHSA-J
Canonic Smiles
O=Cc1c(COP(=O)([O-])[O-])c(/N=N/c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(c1O)C.O.[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
Cc1c(c(c(c(n1)/N=N/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.O.[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-3.335209
H Acceptors
14
H Donor
1
LogD (pH = 5.5)
-5.7441883
LogD (pH = 7.4)
-7.0077314
Log P
-3.1213486
Molar Refractivity
106.137
Polarizability
41.152256
Polar Surface Area
261.73
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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