C18H16N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z2TN
FormulaC18H16N3O5
IUPAC InChI Key
ZIERPPQZOJJTBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O5/c1-24-13-8-10(9-14(25-2)16(13)26-3)19-17-15(18(22)23)20-11-6-4-5-7-12(11)21-17/h4-9,19H,1-3H3,(H,22,23)
IUPAC Name
3-[(3,4,5-Trimethoxyphenyl)amino]quinoxaline-2-carboxylic acid
Common Name
Canonical SMILES (Daylight)
COc1cc(cc(c1OC)OC)NC1=[N]=c2ccccc2=[N]=C1C(=O)O
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1741522
ChEMBL ID 1974631
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:18:00 (hh:mm:ss)

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