2-Hydroxy-4-{[(2-methylphenoxy)carbonyl]aminobenzoicacid | C15H13NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XDOV
FormulaC15H13NO5
IUPAC InChI Key
ZSYGZCYOJGCQHH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13NO5/c1-9-4-2-3-5-13(9)21-15(20)16-10-6-7-11(14(18)19)12(17)8-10/h2-8,17H,1H3,(H,16,20)(H,18,19)
IUPAC Name
2-hydroxy-4-[(2-methylphenoxy)carbonylamino]benzoic acid
Common Name2-Hydroxy-4-{[(2-methylphenoxy)carbonyl]aminobenzoicacid
Canonical SMILES (Daylight)
O=C(Oc1ccccc1C)Nc1ccc(c(c1)O)C(=O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274397
ChemSpider ID259367
ChEMBL ID 491737
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:32:07 (hh:mm:ss)

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