C21H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2ORS
FormulaC21H19N3O4
IUPAC InChI Key
CQNGDZCYZPGNLC-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C21H19N3O4/c1-12-3-5-13(6-4-12)16-11-15(23-24(16)21(22)26)19-17(27-2)9-7-14-8-10-18(25)28-20(14)19/h3-10,16H,11H2,1-2H3,(H2,22,26)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1C1=NN([C@H](C1)c1ccc(cc1)C)C(=O)N)oc(=O)cc2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028401
ChEMBL ID 3393919
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 Time2:32:28 (hh:mm:ss)

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