Molecule

ID:115482

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-9-2-4-10(5-3-9)8-13-7-6-12-11(13)14/h2-7H,8H2,1H3,(H,12,14)
InChIKey
RXOMFRZVVWAXBO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Cn1ccnc1S
Isomeric Smiles
c1(n(ccn1)Cc1ccc(cc1)C)S
Calculated Properties
JChem
Acid pKa
8.240018
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8757582
LogD (pH = 7.4)
3.0336912
Log P
3.0938036
Molar Refractivity
61.0464
Polarizability
23.332754
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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