C19H20N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VJFB
FormulaC19H20N2O3
IUPAC InChI Key
KHTVMFJCMFWFBJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N2O3/c22-18(21-17-6-2-1-5-15(17)19(23)24)10-8-13-7-9-16-14(12-13)4-3-11-20-16/h3-4,7,9,11-12H,1-2,5-6,8,10H2,(H,21,22)(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=C(CCCC1)C(=O)O)CCC1=CC=[C]2=[N]=CC=CC2=C1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825916
ChEMBL ID 3297873
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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Current Processing StateCompleted
Total Processing Time2:02:25 (hh:mm:ss)

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