C20H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GLLP
FormulaC20H18N2O4
IUPAC InChI Key
YHORJBTYQXARLE-DHDCSXOGSA-N
IUPAC InChI
InChI=1S/C20H18N2O4/c1-12-5-4-6-17(13(12)2)22-19(23)15(11-21)9-14-7-8-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/b15-9-
IUPAC Name
5-[(Z)-2-cyano-3-[(2,3-dimethylphenyl)amino]-3-oxoprop-1-enyl]-2-methoxybenzoic acid
Common Name
Canonical SMILES (Daylight)
N#C/C(=C/c1ccc(c(c1)C(=O)O)OC)/C(=O)Nc1cccc(c1C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805165
ChEMBL ID 1594338
Visibility Public
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NMR Parameters

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 Time2:40:06 (hh:mm:ss)

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