Molecule

ID:113834

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-5-3-6(2)8-7(4-5)11-9(10)12-8/h3-4H,1-2H3,(H2,10,11)
InChIKey
AKPWHGBCJISNKZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)nc(s2)N
Isomeric Smiles
n1c(sc2c1cc(cc2C)C)N
Calculated Properties
JChem
Acid pKa
16.96463
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7302907
LogD (pH = 7.4)
2.9909072
Log P
2.9956386
Molar Refractivity
51.3848
Polarizability
20.277794
Polar Surface Area
38.91
Rotatable Bonds
0
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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