C20H17Br2NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZZPH
FormulaC20H17Br2NO3
IUPAC InChI Key
WSVMBURZMWMWQM-MNEFBYGVSA-N
IUPAC InChI
InChI=1S/C20H17Br2NO3/c1-20(2)19(23-14-8-7-10(21)9-13(14)22)15-17(25)16(24)11-5-3-4-6-12(11)18(15)26-20/h3-9,15,18-19,23H,1-2H3/t15-,18+,19+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1ccc(c(c1)Br)N[C@H]1[C@H]2[C@@H](OC1(C)C)c1ccccc1C(=O)C2=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713573
ChEMBL ID 576075
Visibility Public
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NMR Parameters

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 Time2:04:44 (hh:mm:ss)

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