11H-Dibenzo[b,e][1,4]dioxepin-2-amine | C13H11NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KYVF
FormulaC13H11NO2
IUPAC InChI Key
BBCNTUPSRJPPRA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11NO2/c14-10-5-6-11-9(7-10)8-15-12-3-1-2-4-13(12)16-11/h1-7H,8,14H2
IUPAC Name
6H-benzo[c][1,5]benzodioxepin-8-amine
Common Name11H-Dibenzo[b,e][1,4]dioxepin-2-amine
Canonical SMILES (Daylight)
Nc1ccc2c(c1)COc1c(O2)cccc1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID118762
ChemSpider ID623928
ChEMBL ID 1414225
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 Time3:31:04 (hh:mm:ss)

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