Molecule

ID:12823

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-5-4-6(2)13-11-8(5)9(12)10(15-11)7(3)14/h4H,12H2,1-3H3
InChIKey
ZDAPLZCKWHZNPX-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)sc(c2N)C(=O)C
Isomeric Smiles
c12c(c(cc(n1)C)C)c(c(s2)C(=O)C)N
Calculated Properties
JChem
Acid pKa
15.38106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1549392
LogD (pH = 7.4)
2.155012
Log P
2.1550128
Molar Refractivity
61.7138
Polarizability
23.336226
Polar Surface Area
55.98
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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