Molecule

ID:41125

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-5-6(7(11)12-2)4-9-8(10-5)13-3/h4H,1-3H3
InChIKey
OHLGXWUCKHXDGT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(nc1C)SC
Isomeric Smiles
c1(c(nc(nc1)SC)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4915633
LogD (pH = 7.4)
1.4915855
Log P
1.4915857
Molar Refractivity
52.044
Polarizability
19.68397
Polar Surface Area
52.08
Rotatable Bonds
3
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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