Molecule

ID:114097

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-2-6-3-7(10-5-9-6)13-4-8(11)12/h3,5H,2,4H2,1H3,(H,11,12)
InChIKey
BCXRJPCSLFRHFN-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(SCC(=O)O)ncn1
Isomeric Smiles
n1c(cc(nc1)CC)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.467271
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8727577
LogD (pH = 7.4)
-2.1458592
Log P
0.96908706
Molar Refractivity
51.2453
Polarizability
19.44778
Polar Surface Area
63.08
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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