Dataset

Nalidixic acid, 389-08-2.dept

Nalidixic acid, 389-08-2

InChI	InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
SMILES	CCN1C=C(C(=O)O)C(=O)C2=C1N=C(C)C=C2
InChI Key	MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Molecular Formula	C12H12N2O3
Exact Mass	232.230 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p12.s74.d428
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D428
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:50:08.642617
MetadataModified	2025-02-03T15:21:24.861317
MetadataPublished	2022-11-09 09:57:24
Related Molecule

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : 5 mm PABBO BB-1H/19F/D Z-GRD Z129133/0001 Temperature : 298.0886 K magnetic field strength : 16.441106362506158 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : deptsp Spectral Width : 253.539406748764 number of data points : 7 points relaxation time measurement : 2.2 seconds

Data-Source Molecule ID	Data-Source
MCULE-6808033849	Mcule
20123603	NMRShiftDB
SCHEMBL21736	SureChEMBL
HMDB0014917	Human Metabolome Database
CB1194283	ChemicalBook
114048	Brenda
2148	Brenda
Nalidixic-acid(NegGram)	Selleck
PA164746384	PharmGKB
LSM-5590	LINCS
3B91HWA56M	FDA SRS
PD001597	ProbesDrugs
4421	PubChem
389-08-2	ACToR
14773844	PubChem: Thomson Pharma
529362	eMolecules
DB00779	DrugBank
C05079	KEGG Ligand
CHEMBL5	ChEMBL
SAM002554914	NIH Clinical Collection
100147	ChEBI
NIX	PDBe
NALIDIXATE	rxnorm
NALIDIXIC ACID	rxnorm
NALIDIXATE SODIUM	clinicaltrials
NALIDIXIC ACID	clinicaltrials
NEGGRAM	clinicaltrials
HY-B0398	MedChemExpress
DTXSID3020912	EPA CompTox Dashboard
1875	DrugCentral
ZINC000000057421	ZINC
J2.039G	Nikkaji
NALIDX	CCDC
21691	BindingDB
The data in this table is sourced from UniChem at EBI.