Azelaicacid | C9H14O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)70GX
FormulaC9H14O4
IUPAC InChI Key
BDJRBEYXGGNYIS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
IUPAC Name
Nonanedioic acid
Common NameAzelaicacid
Canonical SMILES (Daylight)
OC(=O)CCCCCCCC(=O)O
Number of atoms27
Net Charge-2
Forcefieldmultiple
Molecule ID101884
ChemSpider ID2179
ChEMBL ID 1238
Clinical Phase (ChEMBL) 4
Visibility Public
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Molecular Dynamics (MD) Files

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9:07:51 (hh:mm:ss)

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