Molecular properties
Descriptors are useful for comparing structures and planning methods, but no single number establishes identity, purity, stability, pharmacology or clinical effect.
Section 1Core descriptorsTreat each value as a defined measurement or calculation, not as a general quality score.
Formula and molecular mass
Molecular formula; exact mass; average mass
Formula records elemental composition. Monoisotopic exact mass supports high-resolution MS, while average molecular weight is often used for solution calculations.
Analytical noteState whether a salt, hydrate or solvate is included in the formula and calculation.
XLogP, TPSA and hydrogen bonding
Lipophilicity; polar surface area; HBD/HBA
These descriptors can support comparisons of chromatography, solubility and permeability hypotheses, but they are model-dependent and do not prove behaviour in a specific matrix.
Analytical noteRecord the calculation source and version when descriptors are used as model inputs.
References
Historical books are included for provenance. Linked journal records and data services support the modern research and analytical sections.
- PubChem PUG REST documentationNational Center for Biotechnology Information.
- ChEMBL web-services documentationEuropean Bioinformatics Institute.