Whole-molecule calculation of log P based on molar volume, hydrogen bonds, and simulated 13C NMR spectra

Journal of Chemical Information and Modeling

Volumn 45, Issue 2, 2005, Pages 360-365

  Schnackenberg, Laura K ^a   Beger, Richard D ^a  

^a NATIONAL CENTER FOR TOXICOLOGICAL RESEARCH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATICS; HYDROGEN BONDS; KINETIC ENERGY; MATHEMATICAL MODELS; METHANOL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CHEMICAL SHIFTS; MOLAR VOLUME; MOLECULAR ORBIT (MO); PARTIAL LEAST SQUARES (PLS);

MOLECULAR STRUCTURE;

CARBON; METHANOL; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRICITY; HYDROGEN BOND; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CARBON ISOTOPES; ELECTROSTATICS; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; METHANOL; MODELS, CHEMICAL; SOLVENTS; WATER;

EID: 18344376385     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci049643e     Document Type: Article

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