1-Chloro-5-methyl-6,7-dihydro-5H-dibenzo[b,g][1,4]oxazocine5-oxide | C15H14ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CKQD
FormulaC15H14ClNO2
IUPAC InChI Key
PKERLMNANAFOSS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15ClNO2/c1-17(18)10-9-11-5-2-3-8-14(11)19-15-12(16)6-4-7-13(15)17/h2-8,18H,9-10H2,1H3
IUPAC Name
Common Name1-Chloro-5-methyl-6,7-dihydro-5H-dibenzo[b,g][1,4]oxazocine5-oxide
Canonical SMILES (Daylight)
Clc1cccc2c1Oc1ccccc1CC[N+]2([O-])C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231027
ChemSpider ID23166497
ChEMBL ID 75525
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:52:48 (hh:mm:ss)

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