Molecule

ID:113505

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂OS
Molecular Mass
242.2963
Exact Mass
242.05138395
Charge
0
InChI
InChI=1S/C13H10N2OS/c16-8-9-4-3-7-14-12(9)13-15-10-5-1-2-6-11(10)17-13/h1-7,16H,8H2
InChIKey
ZUBRIOGHEPQOKG-UHFFFAOYSA-N
Canonic Smiles
OCc1cccnc1c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)c1c(CO)cccn1
Calculated Properties
JChem
Acid pKa
14.872745
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5390682
LogD (pH = 7.4)
2.5390701
Log P
2.5390701
Molar Refractivity
76.5173
Polarizability
27.489264
Polar Surface Area
46.01
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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