C20H17BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XJXJ
FormulaC20H17BrN2O2
IUPAC InChI Key
UZYBYEFLHUDQEB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19BrN2O2/c21-17-6-1-4-15(12-17)13-18-20(7-2-9-23-18)25-11-3-5-16-8-10-22-14-19(16)24/h1-2,4,6-10,12,14,24H,3,5,11,13H2
IUPAC Name
4-[3-[2-[(3-bromophenyl)methyl]pyridin-3-yl]oxypropyl]pyridin-3-ol
Common Name
Canonical SMILES (Daylight)
Brc1cccc(c1)Cc1ncccc1OCCCc1ccncc1O
Number of atoms42
Net Charge-2
Forcefieldmultiple
Molecule ID1825944
ChEMBL ID 3299090
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:29:20 (hh:mm:ss)

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