Molecule

ID:73227

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₁₀O₄S
Molecular Mass
368.33188
Exact Mass
368.07636991
Charge
0
InChI
InChI=1S/2C5H5N5.H2O4S/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)
InChIKey
LQXHSCOPYJCOMD-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1ncnc2c1[nH]cn2.Nc1ncnc2c1[nH]cn2
Isomeric Smiles
c12c(c(ncn1)N)[nH]cn2.c12c(c(ncn1)N)[nH]cn2.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
9.903183
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.70830727
LogD (pH = 7.4)
-0.53768605
Log P
-0.5310127
Molar Refractivity
36.5993
Polarizability
13.358205
Polar Surface Area
80.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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