acenocoumarol   Click here for help

GtoPdb Ligand ID: 9015

Synonyms: Sinthrome® | Sintrom®
Approved drug
acenocoumarol is an approved drug
Compound class: Synthetic organic
Comment: Acenocoumarol is a coumarin that is used as an anticoagulant, with actions and uses similar to warfarin. The coumarins are vitamin K epoxide reductase antagonists.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 110.65
Molecular weight 353.09
XLogP 3.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
InChI Key VABCILAOYCMVPS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name Click here for help
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
International Nonproprietary Names Click here for help
INN number INN
503 acenocoumarol
Synonyms Click here for help
Sinthrome® | Sintrom®
Database Links Click here for help
ChEMBL Ligand CHEMBL397420
DrugCentral Ligand 48
GtoPdb PubChem SID 315661100
PubChem CID 54676537
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