Geometry & MOs

Info

ID:	132763
PubChem CID:	51416287
Reduced:	NO5C25H40 (1)
Stoich.:	AB5C25D40 (1)
Weight, g/mol:	433.282823
ΔH_f, kcal/mol:	-218.84
Dipole, Da:	2.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753171
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dimethoxycyclohexyl)-4-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]-5,6,8,8a-tetrahydrochromen-7-one

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2C3C(=C(C(=C(O3)C)C4CCC(C(C4)OC)OC)O)CCC2=O

DOS

IR

Vibrations