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  • Names and Identifier: lists the traditional and IUPAC names as well as the SMILES and InChi identifiers of the compound.

     

  • Elemental Analysis:  lists basic descriptors related to the elemental composition of the molecule (e.g., formula, composition, mass).

     

  • logP : displays cLogP (i.e.,the n-octanol/water partition coefficient of the non-ionized species calculated from atomic contributions), the logD value (i.e., the distribution coefficient, which takes into consideration all - ionized and non-ionized - forms of the compound at  given pH) at the isoelectric point, and the atomic contributions to the cLogP value from each atom.

     

  • logD  displays a chart about the pH-dependence of the logD value of the compound and lists logD at four different pH values.

     

  • pKa:  Displays the pKa value for each protonable/deprotonable functional group, lists all possible microspecies, and displays the distribution of the microspecies.

     

  • Major Microspecies:  lists the major microspecies (protonation forms) of the compound at a given pH.

     

  • Isoelectric Point:  Displays the calculated isoelectric point (pI), i.e., the pH at which the compound carries no net electrical charge, and a chart about the pH-dependence of the net electrical charge.

     

  • H-bond Donor/Acceptor:  displays the hydrogen bond donors and acceptors of the molecule as well as a chart about the pH-dependence of the donor and acceptor site numbers.

     

  • Solubility:  displays the solubility of a compound using a fragment-based method that identifies different structural fragments in the molecule and calculates their solubility contribution.

     

  • Tautomerization:  displays the tautomers of the compound along with their percentage distribution.

     

  • Stereoisomers:  displays the number of stereoisomers of the compound and the configuration of the chiral centers in the given isomer.


  • Charge: displays the atomic charges of the compound.

     

  • Polarizability: displays the molecular polarizability as well as atomic polarizability values of the heavy atoms in Å3.

     

  • Topological Polar Surface Area: displays the polar surface area of the compound in Å2 based on the method described by Ertl et al.Image Removed

     

  • Topology Analysis:  lists several topological descriptors, such as atom or bond related descriptors (e.g., aliphatic/aromatic atom/bond count), ring related descriptors (e.g., smallest ring size), or path and distance related descriptors (e.g., Wiener index, steric effect index of atoms).


  • Compliance Checker checks whether your compound is controlled according to the relevant laws of the countries of interest.

     

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