ISOXSUPRINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: C04AA01
UNII: R15UI3245N

Structure
InChI Key BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Smile CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChI
InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23NO3
Molecular Weight 301.39
AlogP 2.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 61.72
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 91855
ChEMBL CHEMBL1197051
DrugCentral 1510
EPA CompTox DTXSID9023178
FDA SRS R15UI3245N
PubChem 11779629
SureChEMBL SCHEMBL181079
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