Molecule

ID:30914

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-5-3-4-9-8(10-5)13-6(2)7(11)12/h3-4,6H,1-2H3,(H,11,12)
InChIKey
QRTAVPJGMHSUIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nccc(n1)C)C
Isomeric Smiles
c1(nc(ccn1)C)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.523826
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.94587123
LogD (pH = 7.4)
-2.199165
Log P
0.8380613
Molar Refractivity
50.7448
Polarizability
19.464254
Polar Surface Area
63.08
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
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Molecule Details
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References
Bioactivity
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