Geometry & MOs

Info

ID:	181408
PubChem CID:	76744518
Reduced:	F2O3N6C31H32 (1)
Stoich.:	A2B3C6D31E32 (1)
Weight, g/mol:	523.170783
ΔH_f, kcal/mol:	-92.33
Dipole, Da:	11.97
IP(EA), eV:	-8.85(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(4-chlorophenyl)-4-methylsulfonyl-1,4-diazocan-1-yl]-[4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methanone

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CCCC1C2=CC=C(C=C2)OC)C(=O)C3CN(CC3C4=C(C=C(C=C4)F)F)C5=NN=C(C=C5)C#N

DOS

IR

Vibrations