BIAdb: A Database for Benzylisoquinoline Alkaloids

BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1

ID	1237
Name	Aspirin
Pubchem ID	23724834
KEGG ID	D02154
Source	N/A
Type	Unknown
Function	Antipyretic
Drug Like Properties	No
Molecular Weight	1328.84
Exact mass	1327.48672
Molecular formula	C₇₁H₇₈ClN₃O₂₀
XlogP	N/A
Topological Polar Surface Area	315
H-Bond Donor	7
H-Bond Acceptor	23
Rotational Bond Count	8
IUPAC Name	N/A
Structure
SDF file
MOL file
PDB file
Canonical SMILE	CC(=O)OC1=CC=CC=C1C(=O)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O.Cl
Isomeric SMILE	CC(=O)OC1=CC=CC=C1C(=O)O.CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.C1=CC(=CC=C1C(=O)O)C(=O)O.Cl
Drugpedia	wiki
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