2-(4-Methylbenzoyl)benzoicacid | C15H12O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IYCO
FormulaC15H12O3
IUPAC InChI Key
ICQOWIXIHDDXDI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
IUPAC Name
2-(4-Methylbenzoyl)benzoic acid
Common Name2-(4-Methylbenzoyl)benzoicacid
Canonical SMILES (Daylight)
Cc1ccc(cc1)C(=O)c1ccccc1C(=O)O
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID157782
ChemSpider ID59933
ChEMBL ID 83270
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time1 day, 21:59:56 (hh:mm:ss)

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