General Information of the Compound
Compound ID
CP0381537
Compound Name
6-methyl-3-(2-nitrophenyl)chromen-2-one
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Structure
Formula
C16H11NO4
Molecular Weight
281.267
Canonical SMILES
Cc1ccc2oc(=O)c(cc2c1)-c1ccccc1[N+]([O-])=O
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InChI
InChI=1S/C16H11NO4/c1-10-6-7-15-11(8-10)9-13(16(18)21-15)12-4-2-3-5-14(12)17(19)20/h2-9H,1H3
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InChIKey
LNHYZJWJBZUDOM-UHFFFAOYSA-N
Physicochemical Property
logP
3.67662
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
73.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 118724437
ChEMBL ID
CHEMBL3360730
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 = 5520 nM
   TI
   LI
   LO
   TS