Geometry & MOs

Info

ID:	123451
PubChem CID:	50848134
Reduced:	O2N3C16H19 (1)
Stoich.:	A2B3C16D19 (1)
Weight, g/mol:	457.062296
ΔH_f, kcal/mol:	-37.86
Dipole, Da:	3.47
IP(EA), eV:	-9.46(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chloro-4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C(O2)CC(=O)NC3CCCC3

DOS

IR

Vibrations