LigandBoxID:D00701

NAME:Phenobarbital sodium;Luminal sodium
SMILES: CCC2(c1ccccc1)C(NC(=NC2=O)O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00701

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C12H11N2O3 231.231 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 3.3472 -4.8842
LOGS LOGP    
-1.2298 2.2286    

Links to the same SMILES compounds

ZINC ZINC03137566


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