C19H14N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5TT3
FormulaC19H14N3O6
IUPAC InChI Key
HSTSHUHKOULBAM-DHDCSXOGSA-N
IUPAC InChI
InChI=1S/C19H15N3O6/c1-11-15(9-12-3-8-17(28-2)16(10-12)22(26)27)18(23)21(20-11)14-6-4-13(5-7-14)19(24)25/h3-10H,1-2H3,(H,24,25)/b15-9-
IUPAC Name
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1N(=O)=O)/C=C\1/C(=NN(C1=O)c1ccc(cc1)C(=O)O)C
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1754987
ChEMBL ID 3350603
Visibility Public
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NMR Parameters

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 Time4:54:02 (hh:mm:ss)

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