Geometry & MOs

Info

ID:	162019
PubChem CID:	57393350
Reduced:	SO2N3C31H31 (1)
Stoich.:	AB2C3D31E31 (1)
Weight, g/mol:	387.050749
ΔH_f, kcal/mol:	5.37
Dipole, Da:	3.02
IP(EA), eV:	-8.96(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,9aR)-7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNCC2=CC(=CC=C2)C3=CC=CC(=C3)CCNCCC4=C5C(=C(C=C4)O)NC(=O)S5

DOS

IR

Vibrations