C20H18NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1NF9
FormulaC20H18NO4
IUPAC InChI Key
AVNBEASMPPWLBU-UXBLZVDNSA-N
IUPAC InChI
InChI=1S/C20H19NO4/c22-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)21-18-4-2-1-3-17(18)20(24)25/h5-12,22H,1-4H2,(H,21,23)(H,24,25)/b10-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=C(CCCC1)C(=O)O)/C=C/c1ccc2c(c1)ccc(c2)O
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1825936
ChEMBL ID 3298701
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:55:35 (hh:mm:ss)

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