2-Fluoro-N-(2-hydrazino-2-oxoethyl)benzamide | C9H10FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ABXQ
FormulaC9H10FN3O2
IUPAC InChI Key
JXHFGYPXXCMSIZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10FN3O2/c10-7-4-2-1-3-6(7)9(15)12-5-8(14)13-11/h1-4H,5,11H2,(H,12,15)(H,13,14)
IUPAC Name
2-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzamide
Common Name2-Fluoro-N-(2-hydrazino-2-oxoethyl)benzamide
Canonical SMILES (Daylight)
NNC(=O)CNC(=O)c1ccccc1F
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID90952
ChemSpider ID693064
ChEMBL ID 1459456
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 Time2 days, 10:39:13 (hh:mm:ss)

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