C19H15N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZLKG
FormulaC19H15N5O4
IUPAC InChI Key
RWTYXMMFUYTWOL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16N5O4/c1-10-3-4-11-8-13-17(20)22-23(18(13)21-14(11)7-10)19(25)12-5-6-16(28-2)15(9-12)24(26)27/h3-9H,1-2H3,(H2,20,22)(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1[N+](=O)[O-])C(=O)n1nc(c2=CC3=CC=C(C=[C]3=[N]=c12)C)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713706
ChEMBL ID 604742
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:14:16 (hh:mm:ss)

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