LigandBoxID:D07603

NAME:Caffeine citrate;Cafcit
SMILES: O=C1N(C(C2N(CNC2N1C)C)=O)C

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07603

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C8H10N4O2 194.194 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -0.1198 -9.2879
LOGS LOGP    
-3.0985 -3.0985    

Links to the same SMILES compounds

LIGANDBOX C07481 C13403 D00528 D01453 D01706
D02409 PDB_CFF
ZINC ZINC08579917


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