C17H15N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4D60
FormulaC17H15N3O6
IUPAC InChI Key
GSIFTRITKARAQR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N3O6/c1-4-26-17(25)13-8(2)14(18-9(13)3)20-19-12-6-10(15(21)22)5-11(7-12)16(23)24/h5-7,18-20H,4H2,1-3H3,(H,21,22)(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1c(C)[nH]c(c1C)NNc1cc(cc(c1)C(=O)O)C(=O)O
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1719526
ChEMBL ID 1332104
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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Current Processing StateCompleted
Total Processing Time3:02:26 (hh:mm:ss)

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