BIAdb Aspirin 1237

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Revision as of 00:00, 15 January 2001

BIAdb Aspirin 1237
Systematic (IUPAC) name
N/A
Identifiers
CAS number	?
ATC code	?
PubChem	23724834
Chemical data
Formula	C₇₁H₇₈ClN₃O₂₀
Mol. mass	1328.84012
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Description

Source

N/A

Function

Antipyretic

General Properties

*Molecular Weight

1328.84012

*Exact Mass

1327.48672

*Molecular Formula

C₇₁H₇₈ClN₃O₂₀

*IUPAC NAME

N/A

*Canonical Smiles

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 Smiles

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

*XLogP

N/A

*Hydrogen bond donor

7

*Hydrogen bond acceptor

23

*Rotational Bond Count

8

*Topological Polar Surface Area

315