Geometry & MOs

Info

ID:	165132
PubChem CID:	74503516
Reduced:	F2N2O2C19H21 (1)
Stoich.:	A2B2C2D19E21 (1)
Weight, g/mol:	440.219033
ΔH_f, kcal/mol:	-105.39
Dipole, Da:	3.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.218920
Charge, e:	2

Chem-info

IUPAC name:

[2-[3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]azanium

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)CC2=C3C(=CC=C2)OCO3)NC4=CC(=C(C=C4)F)F

DOS

IR

Vibrations