Molecule

ID:57732

General Information
Structure
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)11-9(12)10-7/h3-4H,1-2H3,(H2,10,11,12)
InChIKey
CKUXMYYDAQIJRQ-UHFFFAOYSA-N
Canonic Smiles
Sc1[nH]c2c(n1)cc(c(c2)C)C
Isomeric Smiles
n1c([nH]c2c1cc(c(c2)C)C)S
Calculated Properties
JChem
Acid pKa
8.361912
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.934804
LogD (pH = 7.4)
3.0186646
Log P
3.063804
Molar Refractivity
52.534
Polarizability
21.268929
Polar Surface Area
28.68
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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