Molecule

ID:79259

General Information
Structure
Molecular Formula
C₁₃H₁₂N₂OS
Molecular Mass
244.31218
Exact Mass
244.06703401
Charge
0
InChI
InChI=1S/C13H12N2OS/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3,(H2,14,16)
InChIKey
FGJYERMHEXAORL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Sc1ncccc1C(=O)N
Isomeric Smiles
S(c1c(cccn1)C(=O)N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
12.869221
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9027843
LogD (pH = 7.4)
2.9028428
Log P
2.902842
Molar Refractivity
71.0183
Polarizability
26.669466
Polar Surface Area
55.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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