1,2,8-Trihydroxyanthraquinone | C14H8O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WV9U
FormulaC14H8O5
IUPAC InChI Key
BLUGLAWBGJZTRV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H8O5/c15-8-3-1-2-6-10(8)14(19)11-7(12(6)17)4-5-9(16)13(11)18/h1-5,15-16,18H
IUPAC Name
1,2,8-trihydroxyanthracene-9,10-dione
Common Name1,2,8-Trihydroxyanthraquinone
Canonical SMILES (Daylight)
O=C1c2cccc(c2C(=O)c2c1ccc(c2O)O)O
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID115547
ChemSpider ID365024
ChEMBL ID 425365
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 Time22:09:06 (hh:mm:ss)

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