LigandBoxID:D01453

NAME:Caffeine hydrate;Caffeine monohydrate;Caffeine
SMILES: O=C1N(C(C2N(CNC2N1C)C)=O)C

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01453

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 -0.1203 -9.2922
LOGS LOGP    
-2.4502 -0.3769    

Links to the same SMILES compounds

LIGANDBOX C07481 C13403 D00528 D01706 D02409
D07603 PDB_CFF
ZINC ZINC08579917


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