General Information of the Compound
Compound ID
CP0298219
Compound Name
(4-methyl-2-oxidanylidene-chromen-7-yl) ethanoate
    Show/Hide
Structure
Formula
C12H10O4
Molecular Weight
218.208
Canonical SMILES
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
    Show/Hide
InChI
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
    Show/Hide
InChIKey
HXVZGASCDAGAPS-UHFFFAOYSA-N
CAS
2747-05-9
Physicochemical Property
logP
2.02672
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
56.51
Hydrogen Bond Donor Count
0
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 366
SID: 15172071
ChEMBL ID
CHEMBL12019
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: PT02186, Liver carboxylesterase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Km = 800000 nM
   TI
   LI
   LO
   TS