1-Oxo-3-phenyl-1H-indene-2-carboxylicacid | C16H10O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J5BK
FormulaC16H10O3
IUPAC InChI Key
HKYGBNDDWDZUHI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10O3/c17-15-12-9-5-4-8-11(12)13(14(15)16(18)19)10-6-2-1-3-7-10/h1-9H,(H,18,19)
IUPAC Name
Common Name1-Oxo-3-phenyl-1H-indene-2-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)C1=C(c2ccccc2)c2c(C1=O)cccc2
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID141424
ChemSpider ID23185813
ChEMBL ID 98396
Visibility Public
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1H NMR Spectrum

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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 Time4 days, 13:38:06 (hh:mm:ss)

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