Geometry & MOs

Info

ID:	170748
PubChem CID:	75276032
Reduced:	OF2N4C17H24 (1)
Stoich.:	AB2C4D17E24 (1)
Weight, g/mol:	629.313472
ΔH_f, kcal/mol:	-113.75
Dipole, Da:	4.09
IP(EA), eV:	-8.84(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[2-(1,3-benzodioxol-5-yl)ethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C1CCCN(CC1)NC2NC(CC(=O)N2)CC3=C(C=CC=C3F)F

DOS

IR

Vibrations