4-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]butanoicacid | C10H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U2IN
FormulaC10H13NO4
IUPAC InChI Key
WNNGLHOQCHCQFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13NO4/c12-6-8-3-4-9(7-13)11(8)5-1-2-10(14)15/h3-4,6,13H,1-2,5,7H2,(H,14,15)
IUPAC Name
4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid
Common Name4-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]butanoicacid
Canonical SMILES (Daylight)
OCc1ccc(n1CCCC(=O)O)C=O
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID127813
ChemSpider ID8373718
ChEMBL ID 167388
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
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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 Time7:48:50 (hh:mm:ss)

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