Molecule

ID:129348

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₄S
Molecular Mass
220.24618
Exact Mass
220.05177787
Charge
0
InChI
InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKey
ZIIQCSMRQKCOCT-YFKPBYRVSA-N
Canonic Smiles
O=NSC([C@H](C(=O)O)NC(=O)C)(C)C
Isomeric Smiles
O=C(N[C@@H](C(=O)O)C(SN=O)(C)C)C
Calculated Properties
JChem
Acid pKa
3.3565793
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7327143
LogD (pH = 7.4)
-3.0171466
Log P
0.39634806
Molar Refractivity
51.9278
Polarizability
19.724411
Polar Surface Area
95.83
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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