4-Amino-N-hydroxy-N'-p-tolyl-furazan-3-carboxamidine | C10H11N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PV52
FormulaC10H11N5O2
IUPAC InChI Key
VHGWGOVZZFCPDD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N5O2/c1-6-2-4-7(5-3-6)12-10(13-16)8-9(11)15-17-14-8/h2-5,16H,1H3,(H2,11,15)(H,12,13)
IUPAC Name
Common Name4-Amino-N-hydroxy-N'-p-tolyl-furazan-3-carboxamidine
Canonical SMILES (Daylight)
O/N=C(\c1nonc1N)/Nc1ccc(cc1)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID132864
ChemSpider ID17757958
ChEMBL ID 1496160
Visibility Public
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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 Time9:35:21 (hh:mm:ss)

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