Molecule
ID:58039
General Information
Molecular Formula
C₁₃H₁₀N₂S
Molecular Mass
226.2969
Exact Mass
226.05646933
Charge
0
InChI
InChI=1S/C13H10N2S/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,15H
InChIKey
DEDBCNNOSGFINM-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)Nc1ccccc1
Isomeric Smiles
C(=Nc1ccc(Nc2ccccc2)cc1)=S
Calculated Properties
JChem
Acid pKa
19.942991
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.43499
LogD (pH = 7.4)
4.4349966
Log P
4.4349966
Molar Refractivity
71.6071
Polarizability
26.809357
Polar Surface Area
24.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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