Molecule

ID:66589

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃S
Molecular Mass
202.2309
Exact Mass
202.04121319
Charge
0
InChI
InChI=1S/C7H10N2O3S/c1-3-12-6(11)4-5(10)9-7(8-2)13-4/h10H,3H2,1-2H3,(H,8,9)
InChIKey
UQLFUKTXOACPCU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1O)NC
Isomeric Smiles
s1c(nc(c1C(=O)OCC)O)NC
Calculated Properties
JChem
Acid pKa
10.622893
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2226796
LogD (pH = 7.4)
2.222432
Log P
2.2226832
Molar Refractivity
49.7859
Polarizability
18.14026
Polar Surface Area
71.45
Rotatable Bonds
4
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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