10H-[1]Benzofuro[3,2-b]indole-1-carboxylicacid | C15H9NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QCHA
FormulaC15H9NO3
IUPAC InChI Key
WKBIIOXVKZNDPK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H9NO3/c17-15(18)10-6-3-5-9-12(10)16-13-8-4-1-2-7-11(8)19-14(9)13/h1-7,16H,(H,17,18)
IUPAC Name
10H-[1]benzoxolo[3,2-b]indole-1-carboxylic acid
Common Name10H-[1]Benzofuro[3,2-b]indole-1-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1cccc2c1[nH]c1c2oc2c1cccc2
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID126039
ChemSpider ID8057119
ChEMBL ID 62742
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 Time11:22:43 (hh:mm:ss)

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