C21H17N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UVMF
FormulaC21H17N4O
IUPAC InChI Key
PFMGLGSCPSYTQB-OEAKJJBVSA-N
IUPAC InChI
InChI=1S/C21H18N4O/c1-2-25-19-6-4-3-5-17(19)18-13-15(7-8-20(18)25)14-23-24-21(26)16-9-11-22-12-10-16/h3-14H,2H2,1H3,(H,24,26)/b23-14+
IUPAC Name
N-[(9-ethylcarbazol-3-yl)methylideneamino]pyridine-4-carboxamide
Common Name
Canonical SMILES (Daylight)
CCn1c2ccc(cc2c2c1cccc2)/C=N/NC(=O)c1ccncc1
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1823701
ChEMBL ID 3191632
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time4:12:05 (hh:mm:ss)

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