General Information of the Compound
Compound ID
CP0252071
Compound Name
5,7-dichloro-3-(4-chlorobenzyl)chroman-4-one
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Structure
Formula
C16H11Cl3O2
Molecular Weight
341.621
Canonical SMILES
Clc1ccc(CC2COc3cc(Cl)cc(Cl)c3C2=O)cc1
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InChI
InChI=1S/C16H11Cl3O2/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10H,5,8H2
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InChIKey
RRICXSUQKJIROQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.0808
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
26.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 513108
SID: 123076297
ChEMBL ID
CHEMBL1766626
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 4590 nM
   TI
   LI
   LO
   TS