Molecule

ID:92013

General Information
Structure
MolImage
Molecular Formula
C₄H₉N₅O₄S
Molecular Mass
223.21036
Exact Mass
223.03752479
Charge
0
InChI
InChI=1S/C4H7N5.H2O4S/c5-2-3(6)8-1-9-4(2)7;1-5(2,3)4/h1H,5H2,(H4,6,7,8,9);(H2,1,2,3,4)
InChIKey
RKJICTKHLYLPLY-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1c(N)ncnc1N
Isomeric Smiles
n1cnc(c(c1N)N)N.S(=O)(=O)(O)O
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.053987
LogD (pH = 7.4)
-1.7646672
Log P
-1.2481273
Molar Refractivity
37.4505
Polarizability
12.001822
Polar Surface Area
103.84
Rotatable Bonds
0
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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