Geometry & MOs

Info

ID:	137891
PubChem CID:	52279698
Reduced:	ON4C16H31 (1)
Stoich.:	AB4C16D31 (1)
Weight, g/mol:	351.19582
ΔH_f, kcal/mol:	-5.81
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752385
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea

Drug info:

PubChemData

Smile

CCCCCC[NH+]1CCC[C@H](C1)CN2C=C(N=N2)CCO

DOS

IR

Vibrations