Molecule

ID:58635

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c1-3-6-5(2)13-9-7(6)8(12)10-4-11-9/h4H,3H2,1-2H3,(H,10,11,12)
InChIKey
JSSQQVHSSWZWOQ-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)sc2c1c(=O)[nH]cn2
Isomeric Smiles
n1c[nH]c(=O)c2c(c(sc12)C)CC
Calculated Properties
JChem
Acid pKa
9.845045
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2746181
LogD (pH = 7.4)
2.273686
Log P
2.2750306
Molar Refractivity
53.8636
Polarizability
19.065113
Polar Surface Area
41.46
Rotatable Bonds
1
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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