Geometry & MOs

Info

ID:	136640
PubChem CID:	52076521
Reduced:	FOSCl2N4C24H24 (1)
Stoich.:	ABCD2E4F24G24 (1)
Weight, g/mol:	468.183614
ΔH_f, kcal/mol:	-8.92
Dipole, Da:	8.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.017684
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-2-[(2-butylsulfonyl-4-chloropyrimidine-5-carbonyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

C1CC[NH+](C1)[C@H](CNC(=O)C2=CN=C(N=C2Cl)SCC3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations