C19H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SPFS
FormulaC19H17N3O4
IUPAC InChI Key
GUJXBTNGZIKTOB-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C19H18N3O4/c1-2-16(23)21-17(13-5-3-7-14(11-13)22(25)26)15-9-8-12-6-4-10-20-18(12)19(15)24/h3-11,17,24H,2H2,1H3,(H,21,23)(H,25,26)/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)N[C@@H](C1=CC=C2[C](=C1O)=[N]=CC=C2)c1cccc(c1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713814
ChEMBL ID 578484
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time3:52:01 (hh:mm:ss)

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