Geometry & MOs

Info

ID:	138882
PubChem CID:	52438848
Reduced:	O3N4C18H27 (1)
Stoich.:	A3B4C18D27 (1)
Weight, g/mol:	347.208316
ΔH_f, kcal/mol:	-78.48
Dipole, Da:	6.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764574
Charge, e:	1

Chem-info

IUPAC name:

1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(1H-imidazol-3-ium-3-yl)butyl]urea

Drug info:

PubChemData

Smile

C[C@@H](C1=C(C=CC(=C1)OC)OC)NC(=O)NCCCC[N+]2=CNC=C2

DOS

IR

Vibrations