BIAdb Aspirin 1237
From DrugPedia: A Wikipedia for Drug discovery
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[http://crdd.osdd.net/raghava/biadb/detail.php?id=1237 Link to BIAdb Database] | [http://crdd.osdd.net/raghava/biadb/detail.php?id=1237 Link to BIAdb Database] | ||
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| + | [[Category:BIAdb]] | ||
Current revision
| BIAdb Aspirin 1237
| |
| Systematic (IUPAC) name | |
| N/A | |
| Identifiers | |
| CAS number | ? |
| ATC code | ? |
| PubChem | |
| Chemical data | |
| Formula | C71H78ClN3O20 |
| Mol. mass | 1328.84012 |
| SMILES | & |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Contents |
[edit] Description
[edit] Source
N/A
[edit] Function
Antipyretic
[edit] 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
