N-Phenyl-3-(1H-tetrazol-1-yl)propanamide | C10H11N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9LD8
FormulaC10H11N5O
IUPAC InChI Key
AQGIEQFITJCJOY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N5O/c16-10(6-7-15-8-11-13-14-15)12-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,16)
IUPAC Name
N-phenyl-3-(tetrazol-1-yl)propanamide
Common NameN-Phenyl-3-(1H-tetrazol-1-yl)propanamide
Canonical SMILES (Daylight)
O=C(Nc1ccccc1)CCn1cnnn1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID119293
ChemSpider ID1244247
ChEMBL ID 1486763
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 4:46:56 (hh:mm:ss)

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