N-(2,5-Dihydroxybenzoyl)glycine | C9H8NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YZL1
FormulaC9H8NO5
IUPAC InChI Key
FBFATOOJCPDQOZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
IUPAC Name
2-[(2,5-dihydroxybenzoyl)amino]acetic acid
Common NameN-(2,5-Dihydroxybenzoyl)glycine
Canonical SMILES (Daylight)
OC(=O)CNC(=O)c1cc(O)ccc1O
Number of atoms23
Net Charge-1
Forcefieldmultiple
Molecule ID74923
ChemSpider ID141843
ChEMBL ID 3544527
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 Time1 day, 3:36:30 (hh:mm:ss)

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