C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A23V
FormulaC18H19N3O3
IUPAC InChI Key
CEYAXMSYLGZCJH-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-12(22)16-4-5-17(24-16)13-2-3-15-14(10-13)18(20-11-19-15)21-6-8-23-9-7-21/h2-5,10-12,22H,6-9H2,1H3/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](c1ccc(o1)C1=CC=[C]2=[N]=[CH]=[N]=C(C2=C1)N1CCOCC1)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734401
ChEMBL ID 1704406
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:54:18 (hh:mm:ss)

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