General Information of the Compound
Compound ID
CP0147936
Compound Name
(E)-3-Benzylidene-6-chlorochroman-4-one
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Structure
Formula
C16H11ClO2
Molecular Weight
270.715
Canonical SMILES
Clc1ccc2OC\C(=C/c3ccccc3)C(=O)c2c1
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InChI
InChI=1S/C16H11ClO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+
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InChIKey
NCEBJFAQFWAWAC-XYOKQWHBSA-N
Physicochemical Property
logP
3.9987
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
26.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 52937825
SID: 123077891
ChEMBL ID
CHEMBL1766553
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 = 331.11 nM
   TI
   LI
   LO
   TS