4-[(E)-(Benzylimino)methyl]-2-methoxyphenol | C15H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C7CK
FormulaC15H15NO2
IUPAC InChI Key
XZTDMZANGPZBKV-LFIBNONCSA-N
IUPAC InChI
InChI=1S/C15H15NO2/c1-18-15-9-13(7-8-14(15)17)11-16-10-12-5-3-2-4-6-12/h2-9,11,17H,10H2,1H3/b16-11+
IUPAC Name
Common Name4-[(E)-(Benzylimino)methyl]-2-methoxyphenol
Canonical SMILES (Daylight)
COc1cc(/C=N/Cc2ccccc2)ccc1O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID255396
ChemSpider ID18003027
ChEMBL ID 2138952
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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