Geometry & MOs

Info

ID:	88700
PubChem CID:	49956148
Reduced:	ClNO4C20H25 (1)
Stoich.:	ABC4D20E25 (1)
Weight, g/mol:	399.04749
ΔH_f, kcal/mol:	-111.26
Dipole, Da:	8.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.979881
Charge, e:	-1

Chem-info

IUPAC name:

2-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-methylpropan-1-ol;chloride

Drug info:

PubChemData

Smile

CC(C)(CO)NCC1=CC=C(C=C1)OCC2=CC3=C(C=C2)OCCO3.[Cl-]

DOS

IR

Vibrations