N-(2,4-DINITROPHENYL)GLYCINE | C8H6N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0Z1H
FormulaC8H6N3O6
IUPAC InChI Key
RQPREKYEHBAOAR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)
IUPAC Name
2-[(2,4-dinitrophenyl)amino]acetic acid
Common NameN-(2,4-DINITROPHENYL)GLYCINE
Canonical SMILES (Daylight)
OC(=O)CNc1ccc(cc1N(=O)=O)N(=O)=O
Number of atoms23
Net Charge-1
Forcefieldmultiple
Molecule ID76814
ChemSpider ID13512
ChEMBL ID 609967
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 Time8:52:11 (hh:mm:ss)

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