Molecule

ID:109525

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H2,10,11)
InChIKey
IODWHFFPQHUDAG-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)cc(c(c2)C)C
Isomeric Smiles
Cc1cc2c(cc1C)nc(N)s2
Calculated Properties
JChem
Acid pKa
16.512487
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8593006
LogD (pH = 7.4)
2.9935982
Log P
2.9956386
Molar Refractivity
51.3848
Polarizability
20.274576
Polar Surface Area
38.91
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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