[3-(1-Naphthoyl)-1H-pyrrol-1-yl]aceticacid | C17H12NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BYHH
FormulaC17H12NO3
IUPAC InChI Key
XTSGDCOXSBLBQX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13NO3/c19-16(20)11-18-9-8-13(10-18)17(21)15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,19,20)
IUPAC Name
2-[3-(naphthalene-1-carbonyl)pyrrol-1-yl]acetic acid
Common Name[3-(1-Naphthoyl)-1H-pyrrol-1-yl]aceticacid
Canonical SMILES (Daylight)
OC(=O)Cn1ccc(c1)C(=O)c1cccc2c1cccc2
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID268479
ChemSpider ID9304767
ChEMBL ID 335656
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 Time34 days, 22:59:59 (hh:mm:ss)

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