Geometry & MOs

Info

ID:	313670
PubChem CID:	126616924
Reduced:	F2N3H17C22 (1)
Stoich.:	A2B3C17D22 (1)
Weight, g/mol:	466.177168
ΔH_f, kcal/mol:	-0.41
Dipole, Da:	4.88
IP(EA), eV:	-9.21(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(8-butanoyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-nitrophenyl]-2-(4-chlorophenyl)acetonitrile

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2CC1(C3=CC=CC(=C3)C4=C5C=CNC5=NC=N4)C(F)F

DOS

IR

Vibrations