Molecule

ID:41271

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-8-3-5-10(6-4-8)14-11-7-12-13-9(11)2/h3-7H,1-2H3,(H,12,13)
InChIKey
DCGYKOZKXULLLH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Sc1c[nH]nc1C
Isomeric Smiles
c1(c(n[nH]c1)C)Sc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.6153345
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1105509
LogD (pH = 7.4)
3.1109655
Log P
3.1109707
Molar Refractivity
62.0622
Polarizability
23.305616
Polar Surface Area
28.68
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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