9,11-Dihydroxy-12H-benzo[a]xanthen-12-one | C17H10O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PAEW
FormulaC17H10O4
IUPAC InChI Key
DPSVULZFFRWBMZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H10O4/c18-10-7-12(19)16-14(8-10)21-13-6-5-9-3-1-2-4-11(9)15(13)17(16)20/h1-8,18-19H
IUPAC Name
9,11-dihydroxybenzo[a]xanthen-12-one
Common Name9,11-Dihydroxy-12H-benzo[a]xanthen-12-one
Canonical SMILES (Daylight)
Oc1cc(O)c2c(c1)oc1c(c2=O)c2ccccc2cc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID180626
ChemSpider ID21858950
ChEMBL ID 387529
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 Time17 days, 19:36:08 (hh:mm:ss)

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