Table 3. Averaged net changes (from reactants to products) of some properties associated with polarity for anaerobic and aerobic reaction pairs.
Descriptors | Characterization | Averaged net changes | |
Anaerobic reaction pair | Aerobic reaction pair | ||
AlogP98a | Logarithm of partition coefficient, atom-type value, using latest parameters | 0.31 | −0.14 |
PSAb | Polar molecular surface area | −20.85 | 7.12 |
PVb | Polar molecular volume | −25.82 | 5.95 |
Acceptorb | H-bond acceptor count | −0.82 | 0.42 |
Donorb | H-bond donor count | −0.43 | 0.18 |
calculated with Cerius2.
calculated with Sybyl 7.0.