Molecule

ID:102783

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₅O₄S
Molecular Mass
327.35948
Exact Mass
327.10012505
Charge
0
InChI
InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
InChIKey
UIERGBJEBXXIGO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)[O-].OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
Isomeric Smiles
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.504604
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.4096768
LogD (pH = 7.4)
-3.1032324
Log P
-3.0974126
Molar Refractivity
73.3997
Polarizability
26.833982
Polar Surface Area
75.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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