3-Hydroxy-4-methoxy-5-nitrobenzoicacid | C8H6NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3XTJ
FormulaC8H6NO6
IUPAC InChI Key
YJNZVXWSDLXUFD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7NO6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
IUPAC Name
3-hydroxy-4-methoxy-5-nitrobenzoic acid
Common Name3-Hydroxy-4-methoxy-5-nitrobenzoicacid
Canonical SMILES (Daylight)
COc1c(O)cc(cc1N(=O)=O)C(=O)O
Number of atoms21
Net Charge-1
Forcefieldmultiple
Molecule ID82982
ChemSpider ID10467270
ChEMBL ID 90106
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 Time1:46:43 (hh:mm:ss)

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