M-CYANOPHENOL | C7H5NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_PF0
FormulaC7H5NO
IUPAC InChI Key
SGHBRHKBCLLVCI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
IUPAC Name
3-Hydroxybenzonitrile
Common NameM-CYANOPHENOL
Canonical SMILES (Daylight)
N#Cc1cccc(c1)O
Number of atoms14
Net Charge0
Forcefieldmultiple
Molecule ID9612
ChemSpider ID12821
ChEMBL ID 294016
Visibility Public
Molecule Tags alcohol ATB3.0 validation Dodda et al. Gerber Mobley et al. nitrile phenol phenyl Shivakumar et al.

Format

Molecular Dynamics (MD) Files

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:55:09 (hh:mm:ss)

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