Structure

InChI Key WFXURHIXPXVPGM-UHFFFAOYSA-N
Smile CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/C19H19N.C4H6O6/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14;5-1(3(7)8)2(6)4(9)10/h2-10,19H,11-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25NO6
Molecular Weight 411.45
AlogP 3.92
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 3.24
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2107213
FDA SRS 28725X3PV8
PubChem 11290
SureChEMBL SCHEMBL141591