CAFFEINE Next Previous

ChEMBL ID CHEMBL113
PubChem CID 2519
DrugBank Accession Number DB00201
ClinicalTrials CAFFEINE
Molecular Formula C8H10N4O2
Inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N

Smiles
CN1C(=O)N(C)c2ncn(C)c2C1=O

Synonyms
Coffeine, SID26732615, SID104171124, SID50105397, SID26752751, SID11110908, SID49718178, SID90341215, Methyltheobromine, SID50105398, Caffeine, Cafcit, SID17389997, Theine, SID124879556, NoDoz Caplets and Chewable Tablets

Libraries
O'Brien

Compound Properties
Drug/Drug-like Properties
Known Drug
Medchem Alerts None
Passes of Rule of 3
Rule of 5 Violations 0
Molecular Species BASE
Molecular Properties
Molecular Weight 194.19
Rotatable Bonds 0
Acidic pKa (ACD) 9.97
Basic pKa (ACD) 10.63
LogP (ACD) 1.01
LogD (ACD) -1.82
ALogP -0.1
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