C19H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3P24
FormulaC19H18N2O4
IUPAC InChI Key
SFYISUPIFOZKLQ-GUYCJALGSA-N
IUPAC InChI
InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ONC(=O)[C@H]([C@@H](O)C)NC(=O)c1ccc(cc1)C#Cc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748903
ChEMBL ID 2377694
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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Current Processing StateCompleted
Total Processing Time3:54:05 (hh:mm:ss)

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