4,4',5'-Trimethylazapsoralen
5,6,10-trimethyl-4,13-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,10-pentaen-12-one
Molecular Identity
4,4',5'-Trimethylazapsoralen
5,6,10-trimethyl-4,13-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,10-pentaen-12-one
PubChem CID: 129155
2D Structure
Properties
C13H11NO3
Molecular Formula
229.23
Molecular Weight
g/mol
229.0739
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
52.3
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
379
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=O)OC2=NC3=C(C=C12)C(=C(O3)C)CIsomeric SMILES
SMILES: CC1=CC(=O)OC2=NC3=C(C=C12)C(=C(O3)C)CSynonyms(12)
4,4',5'-Trimethylazapsoralen120482-97-5DTXSID60152877RefChem:96162DTXCID0075368TMAP2,3,5-Trimethyl-7H-furo(2,3-b)pyrano(3,2-e)pyridin-7-one2,3,5-trimethyl-7H-furo[2,3-b]pyrano[3,2-e]pyridin-7-oneBRN 48726154,4',5'-TMAPCHEMBL10820577H-Furo(2,3-b)pyrano(3,2-e)pyridin-7-one, 2,3,5-trimethyl-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 4,4',5'-Trimethylazapsoralen
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