Molecule
ID:52265
General Information
Molecular Formula
C₁₃H₉NS
Molecular Mass
211.28226
Exact Mass
211.04557029
Charge
0
InChI
InChI=1S/C13H9NS/c15-10-14-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9H
InChIKey
YASUKDIZQBZXRW-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1)c1ccccc1
Isomeric Smiles
c1(cc(ccc1)N=C=S)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.642295
LogD (pH = 7.4)
4.6422963
Log P
4.6422963
Molar Refractivity
68.2571
Polarizability
27.159458
Polar Surface Area
12.36
Rotatable Bonds
2
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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