Geometry & MOs

Info

ID:	398410
PubChem CID:	135033177
Reduced:	SN2C13H16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	699.0384
ΔH_f, kcal/mol:	53.42
Dipole, Da:	1.04
IP(EA), eV:	-9.0(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-[[5-iodo-1-[3-[(4-methylpyridin-2-yl)amino]propyl]triazole-4-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1CC1NC2=N[C@H](CS2)CC3=CC=CC=C3

DOS

IR

Vibrations