LigandBoxID:D02002

NAME:Isoniazid sodium methanesulfonate hydrate;Isoniazid sodium methanesulfonate monohydrate;Isoniazid sodium methanesulfonate;IHMS;Neoiscotin
SMILES: OS(CNNC(c1ccncc1)=O)(=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D02002

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C7H9N3O4S 231.231 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -1.9590 -11.2137
LOGS LOGP    
$$$$ $$$$    

Links to the same SMILES compounds

LIGANDBOX D08198
PUBCHEM 162044 23691029 23724827 24188957 24839713
3769 54605723 56841690


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