Geometry & MOs

Info

ID:	229133
PubChem CID:	87567029
Reduced:	ClFSO3N4C21H24 (1)
Stoich.:	ABCD3E4F21G24 (1)
Weight, g/mol:	461.148175
ΔH_f, kcal/mol:	-82.35
Dipole, Da:	4.25
IP(EA), eV:	-9.15(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(1S)-1-(6-chloropyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

Drug info:

PubChemData

Smile

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C4=NN(N=C4)CC(=O)O)/C3)S.Cl

DOS

IR

Vibrations