Np mrd loader

Record Information
Version2.0
Created at2023-09-28 20:01:11 UTC
Updated at2024-09-03 04:17:20 UTC
NP-MRD IDNP0331896
Natural Product DOIhttps://doi.org/10.57994/1002
Secondary Accession NumbersNone
Natural Product Identification
Common NameIndoline-2-carboxylic acid
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H9NO2
Average Mass163.1760 Da
Monoisotopic Mass163.06333 Da
IUPAC Name2,3-dihydro-1H-indole-2-carboxylic acid
Traditional Name2,3-dihydro-1H-indole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CC2=CC=CC=C2N1
InChI Identifier
InChI=1/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)
InChI KeyQNRXNRGSOJZINA-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-09View Spectrum
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
logP0.67ChemAxon
pKa (Strongest Acidic)2.33ChemAxon
pKa (Strongest Basic)4.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.39 m³·mol⁻¹ChemAxon
Polarizability16.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available