C18H18N2O8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NJGS
FormulaC18H18N2O8S
IUPAC InChI Key
BROFOBJUAPGHFQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N2O8S/c1-27-14-5-3-4-12(8-14)10-19-17(21)11-28-18(22)13-6-7-16(29(2,25)26)15(9-13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)(H,23,24)
IUPAC Name
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)CNC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028341
ChEMBL ID 3392409
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 Time2:30:00 (hh:mm:ss)

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