C11H10N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TGYZ
FormulaC11H10N4O3
IUPAC InChI Key
UJRDXDMKQSOECY-FSJWDVFWSA-N
IUPAC InChI
InChI=1S/C11H11N4O3/c12-11(18)15-13-5-7-3-1-6-2-4-8(16)10(17)9(6)14-7/h1-6,16-17H,(H3,12,15,18)/b13-5+/t6-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)N/N=C/C1=[N]=C2[C@H](C=C1)C=CC(=C2O)O
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID1719493
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:40:13 (hh:mm:ss)

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