Geometry & MOs

Info

ID:	144307
PubChem CID:	53347321
Reduced:	ISN2O3C23H28 (1)
Stoich.:	ABC2D3E23F28 (1)
Weight, g/mol:	406.07846
ΔH_f, kcal/mol:	-88.08
Dipole, Da:	4.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875199
Charge, e:	-1

Chem-info

IUPAC name:

1-[2-(4-bromophenoxy)ethoxy]-3-(cyclohexylamino)propan-2-ol;chloride

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1C(CC3(O2)CC(NC(=N3)SC)(C)C)C4=CC=C(C=C4)OC)O.[I-]

DOS

IR

Vibrations