General Information of the Compound
Compound ID
CP0057544
Compound Name
CHEBI:85103
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Structure
Formula
C7H5NS
Molecular Weight
135.191
Canonical SMILES
S=C=Nc1ccccc1
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InChI
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
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InChIKey
QKFJKGMPGYROCL-UHFFFAOYSA-N
CAS
103-72-0
Physicochemical Property
logP
2.4209
Rotatable Bonds
1
Heavy Atom Count
9
Polar Areas
12.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
9

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 7673
SID: 15194565
ChEMBL ID
CHEMBL309036
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01234, Macrophage migration inhibitory factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 11000 nM
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