Geometry & MOs

Info

ID:	68623
PubChem CID:	46508784
Reduced:	NOC9H9 (3)
Stoich.:	ABC9D9 (3)
Weight, g/mol:	418.126361
ΔH_f, kcal/mol:	-11.29
Dipole, Da:	5.31
IP(EA), eV:	-8.56(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CN(N=C1C2=CC=CC=C2)CC3=CC=CC=C3)OC4=CC=C(C=C4)OC

DOS

IR

Vibrations