Molecule

ID:113103

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂OS
Molecular Mass
256.32288
Exact Mass
256.06703401
Charge
0
InChI
InChI=1S/C14H12N2OS/c1-17-12-5-4-9-6-11(3-2-10(9)7-12)13-8-18-14(15)16-13/h2-8H,1H3,(H2,15,16)
InChIKey
MFFKQMIPBHGUKM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccc(c2)c1csc(n1)N
Isomeric Smiles
n1c(csc1N)c1cc2c(cc(cc2)OC)cc1
Calculated Properties
JChem
Acid pKa
16.701315
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3368263
LogD (pH = 7.4)
3.352046
Log P
3.352244
Molar Refractivity
73.1177
Polarizability
30.24949
Polar Surface Area
48.14
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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