C11H10NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_I1S
FormulaC11H10NO3
IUPAC InChI Key
IJVJARIBGYXBPC-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C11H11NO3/c12-10(13)7-2-1-6-3-4-8(11(14)15)9(6)5-7/h1-2,5,8H,3-4H2,(H2,12,13)(H,14,15)/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)c1ccc2c(c1)[C@@H](CC2)C(=O)O
Number of atoms25
Net Charge-1
Forcefieldmultiple
Molecule ID64
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5 days, 12:39:57 (hh:mm:ss)

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