C14H17N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UK5Y
FormulaC14H17N2O5
IUPAC InChI Key
GERBQRKJEQLUQU-UFBFGSQYSA-N
IUPAC InChI
InChI=1S/C14H18N2O5/c1-8(15-9(2)17)13(19)16-12(14(20)21)7-10-3-5-11(18)6-4-10/h3-6,8,12,18H,7H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/t8-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)N[C@H](C(=O)[O-])Cc1ccc(cc1)O)NC(=O)C
Number of atoms38
Net Charge-1
Forcefieldmultiple
Molecule ID1193111
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time6:50:12 (hh:mm:ss)

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