Molecule

ID:52185

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂OS
Molecular Mass
244.31218
Exact Mass
244.06703401
Charge
0
InChI
InChI=1S/C13H12N2OS/c14-13(17)15-10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H3,14,15,17)
InChIKey
SSZWMEWZRURHTK-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.548018
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.2675304
LogD (pH = 7.4)
3.2646437
Log P
3.2675674
Molar Refractivity
73.8294
Polarizability
28.2256
Polar Surface Area
47.28
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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