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Details
This molecule without stereoconfiguration:
sdbs
Spectral Data
Additional Data
Download
Molecule
20208640
Chemical name(s)
azanium 2-hydroxybenzoate
Chemical formula
C
7
H
5
O
3
Molecular weight
137.113
Number of double bond equivalents (DBEs)
5.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
O=C([O-])c1ccccc1O
(SMILES)
C1([H])=C([H])C(=C(C([H])=C1[H... (truncated)
(chiral SMILES)
InChI=1S/C7H6O3/c8-6-4-2-1-3-5... (truncated)
(INChI)
YGSDEFSMJLZEOE-UHFFFAOYSA-M (InChI Key)
InChI=1/C7H6O3/c8-6-4-2-1-3-5(... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
Deposition in PubChem
;
ChEBI
;
Links from Unichem:
PubChem Compounds
;
Probes And Drugs
;
ACToR
;
Rhea
;
Metabolights
;
Brenda
;
ChEBI (Chemical Entities of Biological Interest).
;
eMolecules
;
Nikkaji
;
Human Metabolome Database (HMDB)
;
Nikkaji
;
BindingDB
Molecule keywords
DOI
13C Spectrum
20214188 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
S15049.mol; Multiplicities generated from H count
Additional information
Spectrum categories
sdbs
Spectral Data
Additional Data
Download
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
1-H
15.00
6-H
7.714
7-H
6.690
8-H
6.670
9-H
7.197
Report incorrect data
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