General Information of the Compound
Compound ID
CP0060322
Compound Name
O-[bis(4-chlorophenyl)methyl]hydroxylamine;hydrochloride
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Structure
Formula
C13H12Cl3NO
Molecular Weight
304.604
Canonical SMILES
Cl.NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C13H11Cl2NO.ClH/c14-11-5-1-9(2-6-11)13(17-16)10-3-7-12(15)8-4-10;/h1-8,13H,16H2;1H
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InChIKey
DKMQCRUBQMELNN-UHFFFAOYSA-N
Physicochemical Property
logP
4.3949
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 155514258
ChEMBL ID
CHEMBL4440040
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 1090 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3000 nM