Geometry & MOs

Info

ID:	314907
PubChem CID:	126623954
Reduced:	BrN2O2C20H23 (1)
Stoich.:	AB2C2D20E23 (1)
Weight, g/mol:	328.05386
ΔH_f, kcal/mol:	-55.2
Dipole, Da:	5.58
IP(EA), eV:	-9.46(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-fluoropyrrolidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)N(CC1(CC2=CC=CC=C2C1)C3=NC=CC(=C3)Br)C(=O)O

DOS

IR

Vibrations