C19H15N3O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ERA
FormulaC19H15N3O7
IUPAC InChI Key
LRPGRFRZPRPLQR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O7/c1-29-11-4-2-3-10(9-11)20-13-6-7-14(22(27)28)18-16(13)12(5-8-15(23)24)17(21-18)19(25)26/h2-4,6-7,9,20-21H,5,8H2,1H3,(H,23,24)(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)Nc1ccc(c2c1c(CCC(=O)O)c([nH]2)C(=O)O)N(=O)=O
Number of atoms44
Net Charge-2
Forcefieldmultiple
Molecule ID1960678
ChEMBL ID 3393952
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:50:20 (hh:mm:ss)

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