General Information of the Compound
Compound ID
CP0226746
Compound Name
5,6-dichloro-3H-1,3-benzoxazol-2-one
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Structure
Formula
C7H3Cl2NO2
Molecular Weight
204.012
Canonical SMILES
Oc1nc2cc(Cl)c(Cl)cc2o1
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InChI
InChI=1S/C7H3Cl2NO2/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,(H,10,11)
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InChIKey
WLWRBOFZMOBYJR-UHFFFAOYSA-N
Physicochemical Property
logP
2.8402
Rotatable Bonds
0
Heavy Atom Count
12
Polar Areas
46.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
12

"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: 21356
ChEMBL ID
CHEMBL1881960
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: PT02724, Kynurenine 3-monooxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1995.26 nM
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