C19H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XTHD
FormulaC19H19N3O3
IUPAC InChI Key
LCSZTJWJBVOGTM-DEDYPNTBSA-N
IUPAC InChI
InChI=1S/C19H19N3O3/c1-25-17-8-2-5-14(11-17)13-20-21-19(24)15-6-3-7-16(12-15)22-10-4-9-18(22)23/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,21,24)/b20-13+
IUPAC Name
N-[(3-methoxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)/C=N/NC(=O)c1cccc(c1)N1CCCC1=O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823662
ChEMBL ID 3191009
Visibility Public
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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:49:40 (hh:mm:ss)

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