C19H17ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OERM
FormulaC19H17ClN2O4
IUPAC InChI Key
AIFWOVDKLXJKBN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17ClN2O4/c20-14-3-1-4-15(10-14)22(11-21-8-2-5-18(21)23)19(24)13-6-7-16-17(9-13)26-12-25-16/h1,3-4,6-7,9-10H,2,5,8,11-12H2
IUPAC Name
N-(3-chlorophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-1,3-benzodioxole-5-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)N(C(=O)c1ccc2c(c1)OCO2)CN1CCCC1=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727276
ChEMBL ID 1495218
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time5:38:25 (hh:mm:ss)

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