Molecule

ID:113833

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-5-3-4-7-8(6(5)2)11-9(10)12-7/h3-4H,1-2H3,(H2,10,11)
InChIKey
ZAJVZJPXCSIEQP-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(C)c(cc2)C
Isomeric Smiles
n1c(sc2c1c(c(cc2)C)C)N
Calculated Properties
JChem
Acid pKa
16.988121
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8382552
LogD (pH = 7.4)
2.993217
Log P
2.9956386
Molar Refractivity
51.3848
Polarizability
20.275734
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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