C19H16N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X6OF
FormulaC19H16N5O2
IUPAC InChI Key
ZMEQNRNENDMURK-LSHDLFTRSA-N
IUPAC InChI
InChI=1S/C19H19N5O2/c1-25-15-8-7-12(9-16(15)26-2)10-22-24-19-18-17(20-11-21-19)13-5-3-4-6-14(13)23-18/h3-10,18,23H,11H2,1-2H3,(H,21,24)/b22-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2C3=NCN=C([C@@H]3Nc2c1)N/N=C/c1ccc(OC)c(c1)OC
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1741525
ChEMBL ID 1974664
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 Time2:53:50 (hh:mm:ss)

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