C20H16N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L0VS
FormulaC20H16N2O5
IUPAC InChI Key
BUHLXEIXYFLTLR-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C20H17N2O5/c1-20(2)19(21-13-9-5-6-10-14(13)22(25)26)15-17(24)16(23)11-7-3-4-8-12(11)18(15)27-20/h3-10,19,21H,1-2H3,(H,25,26)/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C(=O)c2ccccc2C2=C1[C@H](Nc1ccccc1[N+](=O)[O-])C(O2)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713572
ChEMBL ID 571407
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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Current Processing StateCompleted
Total Processing Time4:52:05 (hh:mm:ss)

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