Molecule

ID:9436

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NOS
Molecular Mass
227.28166
Exact Mass
227.04048491
Charge
0
InChI
InChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
InChIKey
ZKITXAAKDFPASL-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1cc(ccc1Oc1ccccc1)N=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.495356
LogD (pH = 7.4)
4.495358
Log P
4.495358
Molar Refractivity
69.3617
Polarizability
26.386513
Polar Surface Area
21.59
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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