C19H20BrN2O10S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IMRM
FormulaC19H20BrN2O10S
IUPAC InChI Key
GEVMYBPXLUPCSS-IPPHREHXSA-N
IUPAC InChI
InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1cccc(c1)C(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CN[S+2](=[O-])(=[O-])c1cc(c(o1)C)C(=[O-])O
Number of atoms53
Net Charge-1
Forcefieldmultiple
Molecule ID569487
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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Current Processing StateCompleted
Total Processing Time0:03:06 (hh:mm:ss)

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