Molecule

ID:115485

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂S
Molecular Mass
190.2648
Exact Mass
190.05646933
Charge
0
InChI
InChI=1S/C10H10N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
InChIKey
AOCFYLGZVCPZML-UHFFFAOYSA-N
Canonic Smiles
Sc1nccn1Cc1ccccc1
Isomeric Smiles
c1(n(ccn1)Cc1ccccc1)S
Calculated Properties
JChem
Acid pKa
8.156314
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.362175
LogD (pH = 7.4)
2.5092318
Log P
2.580382
Molar Refractivity
56.0052
Polarizability
21.567122
Polar Surface Area
17.82
Rotatable Bonds
2
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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