C21H17N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I31M
FormulaC21H17N2O3
IUPAC InChI Key
HLPFFWXALSZHTD-ATJXCDBQSA-N
IUPAC InChI
InChI=1S/C21H18N2O3/c1-26-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-22-19-10-6-5-9-18(19)21(24)25/h2-14,22H,1H3,(H,24,25)/b23-20-
IUPAC Name
2-[(2Z)-2-[(4-methoxyphenyl)-phenylmethylidene]hydrazinyl]benzoic acid
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/C(=N\Nc1ccccc1C(=O)O)/c1ccccc1
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1823699
ChEMBL ID 3191616
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:20:05 (hh:mm:ss)

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