Molecule

ID:22541

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂S
Molecular Mass
202.2755
Exact Mass
202.05646933
Charge
0
InChI
InChI=1S/C11H10N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-4H,5-6H2,(H2,12,13)
InChIKey
RKFXIXZWTWCVBR-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)CCc1c2cccc1
Isomeric Smiles
c1cccc2c1CCc1c2nc(s1)N
Calculated Properties
JChem
Acid pKa
17.550327
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1748974
LogD (pH = 7.4)
3.2154508
Log P
3.2159946
Molar Refractivity
58.4226
Polarizability
22.982681
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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