2-Oxo-2-[2-(2-thienylcarbonyl)hydrazino]ethyl2-nitrobenzoate | C14H11N3O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CBEC
FormulaC14H11N3O6S
IUPAC InChI Key
ZICAZIYYOWDXQF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11N3O6S/c18-12(15-16-13(19)11-6-3-7-24-11)8-23-14(20)9-4-1-2-5-10(9)17(21)22/h1-7H,8H2,(H,15,18)(H,16,19)
IUPAC Name
Common Name2-Oxo-2-[2-(2-thienylcarbonyl)hydrazino]ethyl2-nitrobenzoate
Canonical SMILES (Daylight)
O=N(=O)c1c(cccc1)C(=O)OCC(=O)NNC(=O)c1sccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323742
ChemSpider ID21966230
ChEMBL ID 1417533
Visibility Public
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1H NMR Spectrum

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Processing Information

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 Time1 day, 23:44:16 (hh:mm:ss)

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