C19H21N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TG1A
FormulaC19H21N2O2
IUPAC InChI Key
RNUHZCVFMGGLAM-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C19H22N2O2/c1-13-3-5-15(6-4-13)14(2)20-11-17-12-23-19(21-17)16-7-9-18(22)10-8-16/h3-10,14,22H,11-12,20H2,1-2H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)[C@H]([NH2]CC1=[N]=C(OC1)c1ccc(cc1)O)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1737504
ChEMBL ID 1858514
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:08:03 (hh:mm:ss)

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