LigandBoxID:D01501

NAME:Isoniazid calcium pyruvinate;Pyruvic acid calcium isoniazid
SMILES: OC(C(=NNC(c1ccncc1)=O)C)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01501

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C9H8N3O3 206.181 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 1.7385 -4.9016
LOGS LOGP    
$$$$ 0.1974    

Links to the same SMILES compounds

LIGANDBOX C16624 HTS1610-02295063
ZINC ZINC04974291
PUBCHEM 14123 20845565 23703279 24839656 40501076
5359563 5369881 57358016 60150736 9568684 9602547


[Back to top page]