rolafagrel | C14H12N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N0Z1
FormulaC14H12N2O2
IUPAC InChI Key
AQQQKEIAOIFQOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N2O2/c17-14(18)11-2-1-10-3-4-13(8-12(10)7-11)16-6-5-15-9-16/h1-2,5,7-9H,3-4,6H2,(H,17,18)
IUPAC Name
7-imidazol-1-yl-5,6-dihydronaphthalene-2-carboxylic acid
Common Namerolafagrel
Canonical SMILES (Daylight)
OC(=O)c1ccc2c(c1)C=C(CC2)N1C=[N]=[CH]=C1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID171352
ChemSpider ID50567
ChEMBL ID 2107064
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time9 days, 13:04:27 (hh:mm:ss)

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