Summary

IMPPAT Phytochemical identifier: IMPHY007356

Phytochemical name: Nicotinate

Synonymous chemical names:
nicotinate

External chemical identifiers:
CID:937, ChEBI:32544

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Chemical structure information

SMILES:
[O-]C(=O)c1cccnc1

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

InChIKey:
PVNIIMVLHYAWGP-UHFFFAOYSA-M

DeepSMILES:
[O-]C=O)ccccnc6

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: -1.052

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Chemical structure download