C19H20NO4Na | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SPVW
FormulaC19H20NO4Na
IUPAC InChI Key
JQGYEMYQEHTGNN-CMGXSPRLSA-N
IUPAC InChI
InChI=1S/C19H21NO4.Na/c1-14(2)24-20-13-16-8-10-17(11-9-16)23-18(19(21)22)12-15-6-4-3-5-7-15;/h3-11,13-14,18H,12H2,1-2H3,(H,21,22);/b20-13+;/t18-;/m1./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(O/N=C/c1ccc(cc1)O[C@@H](C(=O)[O-])Cc1ccccc1)C.[Na+]
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID1960743
ChEMBL ID 3397555
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time1:58:49 (hh:mm:ss)

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