LigandBoxID:D03982

NAME:Elzasonan citrate
SMILES: CN1CCN(c4ccccc4C=c3sccn(c2ccc(c(c2)[Cl])[Cl])c3=O)CC1

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D03982

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H24N3OSCl2 449.425 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 0 -3.8590 -10.9170
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.210758996E+01 0.248587951E-01 - 1.2455

Links to the same SMILES compounds

LIGANDBOX D03983
PUBCHEM 157047 18551401 57515991 6440589 6440590
6440591 6506050 6506051 6914152

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