Geometry & MOs

Info

ID:	83505
PubChem CID:	49857673
Reduced:	SO3N6C32H34 (1)
Stoich.:	AB3C6D32E34 (1)
Weight, g/mol:	422.14566
ΔH_f, kcal/mol:	-29.92
Dipole, Da:	7.06
IP(EA), eV:	-8.39(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-[(3R)-3-(7-bromo-6-methoxy-1-benzofuran-2-yl)butyl]-1,3,3-trimethylcyclohexan-1-ol

Drug info:

PubChemData

Smile

CCN1CCN(CC1)CC(=O)NC2=C3C4=CC=CC=C4SC3=C(C=C2)C5=CC=CN6C5=NC(=CC6=O)N7CCOCC7

DOS

IR

Vibrations