Molecule

ID:73349

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃S
Molecular Mass
202.2309
Exact Mass
202.04121319
Charge
0
InChI
InChI=1S/C7H10N2O3S/c1-11-6(12-2)4-3-5(10)9-7(13)8-4/h3,6H,1-2H3,(H2,8,9,10,13)
InChIKey
VNDSDTFFQWATLN-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc(O)nc(n1)S)OC
Isomeric Smiles
n1c(nc(cc1C(OC)OC)O)S
Calculated Properties
JChem
Acid pKa
8.940791
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4241048
LogD (pH = 7.4)
1.4123986
Log P
1.4242563
Molar Refractivity
49.967
Polarizability
19.207024
Polar Surface Area
64.47
Rotatable Bonds
3
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
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References
Bioactivity
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