Molecule

ID:41158

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂OS
Molecular Mass
244.31218
Exact Mass
244.06703401
Charge
0
InChI
InChI=1S/C13H12N2OS/c1-9-2-4-10(5-3-9)12-11(8-16)15-6-7-17-13(15)14-12/h2-7,16H,8H2,1H3
InChIKey
WYWLCPJDSLGCMM-UHFFFAOYSA-N
Canonic Smiles
OCc1c(nc2n1ccs2)c1ccc(cc1)C
Isomeric Smiles
c12nc(c(n1ccs2)CO)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.672126
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3219776
LogD (pH = 7.4)
2.3236783
Log P
2.3237
Molar Refractivity
80.0112
Polarizability
27.141033
Polar Surface Area
37.53
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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