N-(4-Nitrophenyl)-2-[(4-nitro-1H-pyrrol-2-yl)carbonyl]hydrazinecarbothioamide | C12H10N6O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XVU5
FormulaC12H10N6O5S
IUPAC InChI Key
PKDKIEKRVWMGAT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10N6O5S/c19-11(10-5-9(6-13-10)18(22)23)15-16-12(24)14-7-1-3-8(4-2-7)17(20)21/h1-6,13H,(H,15,19)(H2,14,16,24)
IUPAC Name
Common NameN-(4-Nitrophenyl)-2-[(4-nitro-1H-pyrrol-2-yl)carbonyl]hydrazinecarbothioamide
Canonical SMILES (Daylight)
S=C(Nc1ccc(cc1)[N+](=O)[O-])NNC(=O)c1[nH]cc(c1)[N+](=O)[O-]
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298766
ChemSpider ID58135939
ChEMBL ID 3310570
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 14:46:10 (hh:mm:ss)

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