Molecule

ID:69953

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂N₄O₅S
Molecular Mass
240.23758
Exact Mass
240.0528405
Charge
0
InChI
InChI=1S/C5H10N4O.H2O4S/c6-4-3-8-9(1-2-10)5(4)7;1-5(2,3)4/h3,10H,1-2,6-7H2;(H2,1,2,3,4)
InChIKey
IBCDZZHMNXXYAP-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCCn1ncc(c1N)N
Isomeric Smiles
n1(ncc(c1N)N)CCO.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
15.397987
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.029085
LogD (pH = 7.4)
-1.8602042
Log P
-1.857557
Molar Refractivity
49.9078
Polarizability
13.6960335
Polar Surface Area
90.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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