N-[5-(4-Nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide | C11H10N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SMSE
FormulaC11H10N4O3S
IUPAC InChI Key
UBXVMQXYVMUJRJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10N4O3S/c1-2-9(16)12-11-14-13-10(19-11)7-3-5-8(6-4-7)15(17)18/h3-6H,2H2,1H3,(H,12,14,16)
IUPAC Name
Common NameN-[5-(4-Nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
Canonical SMILES (Daylight)
CCC(=O)Nc1nnc(s1)c1ccc(cc1)[N+](=O)[O-]
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID155360
ChemSpider ID475863
ChEMBL ID 3416214
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 day, 22:46:19 (hh:mm:ss)

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