Geometry & MOs

Info

ID:	335748
PubChem CID:	127254610
Reduced:	SO2N7C12H17 (1)
Stoich.:	AB2C7D12E17 (1)
Weight, g/mol:	323.17461
ΔH_f, kcal/mol:	12.43
Dipole, Da:	4.46
IP(EA), eV:	-9.56(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-pyrrol-1-yl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NC1=NC(=CS1)CC(=O)N)N2C=NN=N2

DOS

IR

Vibrations