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COCONUT Compound

nicotinic acid

CNP0319168.0 · C6H5NO2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namenicotinic acid
IUPAC Namenicotinic acid
COCONUT IDCNP0319168.0
CAS59-67-6, 101113-41-1
InChIKeyPVNIIMVLHYAWGP-UHFFFAOYSA-N
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
SMILESO=C(O)C1=CC=CN=C1

Properties

Molecular FormulaC6H5NO2
Molecular Weight123.11
Exact Mass123.03203
Log P (ALogP)0.78
TPSA50.19
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness-0.71

Classification

NP PathwayAlkaloids
NP SuperclassNicotinic acid alkaloids
NP ClassPyridine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyridines and derivatives
Chemical SubclassPyridinecarboxylic acids and derivatives

Reported in GR-MAPs Plants

Papaver somniferum as “Papaver somniferum” in COCONUT
Nicotiana tabacum as “Nicotiana Tabacum; Nicotiana tabacum L.” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Cinnamomum verum as “Cinnamomum verum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (69)

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Showing 40 of 69. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.