C20H17N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QMOF
FormulaC20H17N3O3
IUPAC InChI Key
ROLFGFQYLHFLQX-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C20H17N3O3/c1-25-12-9-10-17-13(11-12)20(19-16(24)7-4-8-18(19)26-17)23-15-6-3-2-5-14(15)21-22-23/h2-3,5-6,9-11,20H,4,7-8H2,1H3/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)[C@@H](C1=C(O2)CCCC1=O)N1N=[N]=[C]2=CC=CC=C12
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755175
ChEMBL ID 3358744
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 Time2:18:23 (hh:mm:ss)

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