Molecule

ID:133321

General Information
Structure
MolImage
Molecular Formula
C₅H₁₄N₄O₇S
Molecular Mass
274.25226
Exact Mass
274.05831981
Charge
0
InChI
InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1
InChIKey
MVIPJKVMOKFIEV-DFWYDOINSA-N
Canonic Smiles
OS(=O)(=O)O.NC(=N)NOCC[C@@H](C(=O)O)N
Isomeric Smiles
C(CONC(=N)N)[C@@H](C(=O)O)N.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
2.103241
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-6.407742
LogD (pH = 7.4)
-5.1360126
Log P
-3.7018805
Molar Refractivity
61.2436
Polarizability
15.848996
Polar Surface Area
134.45
Rotatable Bonds
5
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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