(2S)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one | C9H9NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J8ZN
FormulaC9H9NO4
IUPAC InChI Key
NDEPTLCFICMYLH-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/t9-/m0/s1
IUPAC Name
Common Name(2S)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
Canonical SMILES (Daylight)
COc1ccc2c(c1)O[C@@H](C(=O)N2)O
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID60840
ChemSpider ID57455036
ChEMBL ID 451316
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 Time6 days, 13:51:58 (hh:mm:ss)

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