Geometry & MOs

Info

ID:	139674
PubChem CID:	52577908
Reduced:	BrSN2O5C17H21 (1)
Stoich.:	ABC2D5E17F21 (1)
Weight, g/mol:	464.150772
ΔH_f, kcal/mol:	-174.21
Dipole, Da:	9.83
IP(EA), eV:	-9.34(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-2-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=C(C(=C(O1)C)Br)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N[C@@H](C)COC

DOS

IR

Vibrations