Molecule

ID:116647

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-8-3-4-9(2)10(7-8)13-6-5-12-11(13)14/h3-7H,1-2H3,(H,12,14)
InChIKey
AKFNXHZRTBBELN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)n1ccnc1S)C
Isomeric Smiles
n1(c(ncc1)S)c1c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
8.352417
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0601006
LogD (pH = 7.4)
3.1445484
Log P
3.1911
Molar Refractivity
71.5719
Polarizability
24.03306
Polar Surface Area
17.82
Rotatable Bonds
1
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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