Molecule

ID:44812

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c1-5-3-4-6(12-2)7-8(5)13-9(10)11-7/h3-4H,1-2H3,(H2,10,11)
InChIKey
BPFSLCTUFLBWNK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)N)C
Isomeric Smiles
c12nc(sc1c(ccc2OC)C)N
Calculated Properties
JChem
Acid pKa
17.66506
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2993593
LogD (pH = 7.4)
2.3242188
Log P
2.3245459
Molar Refractivity
52.8068
Polarizability
21.025387
Polar Surface Area
48.14
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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