10-Methyl-10H-phenoxazine | C13H11NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O09P
FormulaC13H11NO
IUPAC InChI Key
ICFDTWPLDBJRBV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11NO/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3
IUPAC Name
10-methylphenoxazine
Common Name10-Methyl-10H-phenoxazine
Canonical SMILES (Daylight)
CN1c2ccccc2Oc2c1cccc2
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID108668
ChemSpider ID723135
ChEMBL ID 1625737
Visibility Public
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Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time11:25:30 (hh:mm:ss)

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