Np mrd loader

Record Information
Version2.0
Created at2024-02-22 12:27:43 UTC
Updated at2024-09-03 04:19:36 UTC
NP-MRD IDNP0332553
Natural Product DOIhttps://doi.org/10.57994/1811
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-acetamino-3-hydroxy-benzoic acid
Description Based on a literature review very few articles have been published on 2-acetamino-3-hydroxy-benzoic acid.
Structure
Thumb
Synonyms
ValueSource
2-Acetamino-3-hydroxy-benzoateGenerator
Chemical FormulaC9H9NO5
Average Mass211.1730 Da
Monoisotopic Mass211.04807 Da
IUPAC Name2-hydroxy-3-(2-hydroxyacetamido)benzoic acid
Traditional Name2-hydroxy-3-(2-hydroxyacetamido)benzoic acid
CAS Registry NumberNot Available
SMILES
OCC(=O)NC1=CC=CC(C(O)=O)=C1O
InChI Identifier
InChI=1S/C9H9NO5/c11-4-7(12)10-6-3-1-2-5(8(6)13)9(14)15/h1-3,11,13H,4H2,(H,10,12)(H,14,15)
InChI KeyCDVSZVNSSCUSPI-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.4ChemAxon
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area106.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.86 m³·mol⁻¹ChemAxon
Polarizability19.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References