Molecule

ID:113891

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂OS
Molecular Mass
256.32288
Exact Mass
256.06703401
Charge
0
InChI
InChI=1S/C14H12N2OS/c15-14-16-12(9-18-14)8-17-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,9H,8H2,(H2,15,16)
InChIKey
RJXDEFFGHIEMFG-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)COc1ccc2c(c1)cccc2
Isomeric Smiles
n1c(scc1COc1cc2c(cc1)cccc2)N
Calculated Properties
JChem
Acid pKa
16.621346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1079757
LogD (pH = 7.4)
3.124893
Log P
3.1251132
Molar Refractivity
72.4439
Polarizability
28.849424
Polar Surface Area
48.14
Rotatable Bonds
3
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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