Molecule

ID:6736

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-10-3-4-2-5(9)8-6(11)7-4/h2H,3H2,1H3,(H2,7,8,9,11)
InChIKey
YNVMVIUSRGXSEN-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(O)nc(n1)S
Isomeric Smiles
n1c(nc(cc1O)COC)S
Calculated Properties
JChem
Acid pKa
8.883072
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0696963
LogD (pH = 7.4)
1.0563539
Log P
1.0698695
Molar Refractivity
44.0174
Polarizability
16.641966
Polar Surface Area
55.24
Rotatable Bonds
2
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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