Molecule

ID:76903

General Information
Structure
MolImage
Molecular Formula
C₄H₈N₂O₄S
Molecular Mass
180.18232
Exact Mass
180.02047775
Charge
0
InChI
InChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)11(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)/t2-,3-/m1/s1
InChIKey
ISUIVWNWEDIHJD-PWNYCUMCSA-N
Canonic Smiles
C[C@@H]1[C@@H](N)C(=O)N1S(=O)(=O)O
Isomeric Smiles
N1([C@@H]([C@H](C1=O)N)C)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.7366264
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.7792308
LogD (pH = 7.4)
-3.747483
Log P
-2.6808972
Molar Refractivity
35.3236
Polarizability
15.160239
Polar Surface Area
100.7
Rotatable Bonds
0
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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