1-(3-Hydroxypropyl)-2-naphthol | C13H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K9FP
FormulaC13H14O2
IUPAC InChI Key
OVRMMZLQYVLMSW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H14O2/c14-9-3-6-12-11-5-2-1-4-10(11)7-8-13(12)15/h1-2,4-5,7-8,14-15H,3,6,9H2
IUPAC Name
1-(3-hydroxypropyl)naphthalen-2-ol
Common Name1-(3-Hydroxypropyl)-2-naphthol
Canonical SMILES (Daylight)
OCCCc1c(O)ccc2c1cccc2
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID141242
ChemSpider ID516328
ChEMBL ID 89382
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 Time4 days, 10:24:39 (hh:mm:ss)

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