C15H17NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7EH2
FormulaC15H17NO3
IUPAC InChI Key
CUZLZKSVOLGXQD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17NO3/c1-9(2)19-14-12(15(16)17)7-5-10-4-6-11(18-3)8-13(10)14/h4-9H,1-3H3,(H2,16,17)
IUPAC Name
7-methoxy-1-propan-2-yloxynaphthalene-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c(OC(C)C)c(cc2)C(=O)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355932
ChEMBL ID 139936
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:56:47 (hh:mm:ss)

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