C20H16N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2V1S
FormulaC20H16N2O5
IUPAC InChI Key
KFDBWDPICYJIDM-PKOBYXMFSA-N
IUPAC InChI
InChI=1S/C20H17N2O5/c1-26-16-7-5-12(6-8-16)14-10-17(19-18(11-14)21-27-20(19)23)13-3-2-4-15(9-13)22(24)25/h2-9,11,17,19H,10H2,1H3,(H,24,25)/t17-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C1=CC2=NOC(=O)[C@@H]2[C@@H](C1)c1cccc(c1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755092
ChEMBL ID 3356234
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:33:40 (hh:mm:ss)

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