General Information of the Compound
Compound ID
CP0510004
Compound Name
2-bromoethyl N-(2-oxochromen-3-yl)carbamate
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Structure
Formula
C12H10BrNO4
Molecular Weight
312.119
Canonical SMILES
BrCCOC(=O)Nc1cc2ccccc2oc1=O
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InChI
InChI=1S/C12H10BrNO4/c13-5-6-17-12(16)14-9-7-8-3-1-2-4-10(8)18-11(9)15/h1-4,7H,5-6H2,(H,14,16)
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InChIKey
DXRNLZNXYJJNAR-UHFFFAOYSA-N
Physicochemical Property
logP
2.7364
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
68.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 72196364
ChEMBL ID
CHEMBL2376890
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 = 5080 nM
   TI
   LI
   LO
   TS