Summary

IMPPAT Phytochemical identifier: IMPHY012109

Phytochemical name: Isoxazole

Synonymous chemical names:
isoxazole

External chemical identifiers:
CID:9254, ChEMBL:CHEMBL13257, ChEBI:35595, ZINC:ZINC000001420779, FDASRS:00SRW0M6PW, SureChEMBL:SCHEMBL17100647, MolPort-000-004-400

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Chemical structure information

SMILES:
c1ccno1

InChI:
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H

InChIKey:
CTAPFRYPJLPFDF-UHFFFAOYSA-N

DeepSMILES:
cccno5

Functional groups:
cnoc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cnoc1

Scaffold Graph/Node level:
C1CNOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Isoxazoles

NP-Likeness score: -1.14

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Chemical structure download