C20H18N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V1DW
FormulaC20H18N5O6
IUPAC InChI Key
CRJYLNSJADYOID-QXIMTFDISA-N
IUPAC InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13,18,20,25,29H,3,6,21H2,(H,23,28)(H,26,27)(H,30,31)/b8-7+/t13-,18+,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)/C=C/[C@H](C(=O)O)/N=C(/c1ccc(cc1)CCC1=C2[C@H](O)N[C@@H](N=[C]2=[N]=C1)N)\O
Number of atoms49
Net Charge-3
Forcefieldmultiple
Molecule ID697756
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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Current Processing StateCompleted
Total Processing Time18:09:12 (hh:mm:ss)

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