Methyl4-[(4-hydroxybutyl)carbamoyl]benzoate | C13H17NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MO3O
FormulaC13H17NO4
IUPAC InChI Key
WERIXJFCRQKXJU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17NO4/c1-18-13(17)11-6-4-10(5-7-11)12(16)14-8-2-3-9-15/h4-7,15H,2-3,8-9H2,1H3,(H,14,16)
IUPAC Name
methyl 4-(4-hydroxybutylcarbamoyl)benzoate
Common NameMethyl4-[(4-hydroxybutyl)carbamoyl]benzoate
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)C(=O)NCCCCO
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID324612
ChemSpider ID3583052
ChEMBL ID 1446400
Visibility Public
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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 Time23:18:47 (hh:mm:ss)

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