General Information of the Compound
Compound ID
CP0551908
Compound Name
2,3-dichloro-5,8-dihydroxynaphthalene-1,4-dione
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Structure
Formula
C10H4Cl2O4
Molecular Weight
259.044
Canonical SMILES
Oc1ccc(O)c2C(=O)C(Cl)=C(Cl)C(=O)c12
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InChI
InChI=1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,13-14H
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InChIKey
UVESKDKGJSABKP-UHFFFAOYSA-N
Physicochemical Property
logP
2.166
Rotatable Bonds
0
Heavy Atom Count
16
Polar Areas
74.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
16

"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: 137321687
SID: 14774608
ChEMBL ID
CHEMBL1529933
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: PT05453, G-protein coupled receptor 55
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
EC50 > 20000 nM
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