I have two different compounds with the same formula. But I got different
mass.
>>> sInchi =
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1"
>>> current_mol = Chem.MolFromInchi(sInchi)
>>> current_mass = Descriptors.ExactMolWt(current_mol)
>>> print current_mass
146.045332736
>>> sInchi =
"InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1"
>>> current_mol = Chem.MolFromInchi(sInchi)
>>> current_mass = Descriptors.ExactMolWt(current_mol)
>>> print current_mass
147.053157768
Could you please check this problem?
Thanks.
Yingfeng
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