SMILES interpretation of Hydrochloride

User fe5cbe5ff5

06-04-2009 15:44:45

We used the>http://www.chemaxon.com/marvin/sketch/index.jsp


We are using the JChem package in our application and in order to calculate M.F., M.W., Log P, Pka for the compounds we are using, we need to use a SMILES to generate the data.  For the compound, Biliverdin hydrochloride, we added HCl to the structure of biliverdin, but the SMILES is not recognizing the hydrogen, only the chloride in the salt.  It calculates the formula as C33H34ClN4O6, M.W. as 618.099.  It should be calculating C33H35ClN4O6, M.W. as 619.12.  Is there a way to get the SMILES to recognize the hydrogen in the salt?

ChemAxon 25dcd765a3

09-04-2009 19:33:02

Hi,


I could not reproduce the problem.


I have attached the molecule which I have tried and that worked well.


Here is the SMILES string:


[Cl-].CC1=C(C=C)/C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(N1)/C=C1/[NH+]=C(/C=C2NC(=O)C(C=C)=C/2C)C(C)=C/1CCC(O)=O


Andras