C18H24N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LV6R
FormulaC18H24N2O2
IUPAC InChI Key
SLJMTKPVACJPNI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H24N2O2/c1-5-13-9-15(17(21)19-11(13)3)7-8-16-10-14(6-2)12(4)20-18(16)22/h9-10,21-22H,5-8H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC1=CC(=[C](=[N]=C1C)O)CCC1=CC(=[C](=[N]=C1O)C)CC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907758
ChEMBL ID 83641
Visibility Public
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Format

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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 Time1:13:58 (hh:mm:ss)

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