Summary

IMPPAT Phytochemical identifier: IMPHY006265

Phytochemical name: Isonicotinic acid

Synonymous chemical names:
isonicotinic acid

External chemical identifiers:
CID:5922, ChEMBL:CHEMBL1203, ChEBI:6032, ZINC:ZINC000000158593, FDASRS:Y8SYN761TQ, SureChEMBL:SCHEMBL1108, MolPort-000-894-624

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Chemical structure information

SMILES:
OC(=O)c1ccncc1

InChI:
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

InChIKey:
TWBYWOBDOCUKOW-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccncc6

Functional groups:
cC(=O)O, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.57

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Chemical structure download