Geometry & MOs

Info

ID:	193455
PubChem CID:	78397193
Reduced:	ON3C10H12 (2)
Stoich.:	AB3C10D12 (2)
Weight, g/mol:	374.196748
ΔH_f, kcal/mol:	45.64
Dipole, Da:	9.07
IP(EA), eV:	-8.73(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-hydroxy-3-(2-methoxyphenoxy)-8-(pyrrolidin-1-ium-1-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

C[NH+]1CC[NH+](CC1)CN2C3=CC=CC=C3C(=NNC(=O)C4=CC=CC=N4)C2=O

DOS

IR

Vibrations