Geometry & MOs

Info

ID:	446945
PubChem CID:	135279025
Reduced:	IOF2N2S2H21C24 (1)
Stoich.:	ABC2D2E2F21G24 (1)
Weight, g/mol:	482.17138
ΔH_f, kcal/mol:	-33.13
Dipole, Da:	3.58
IP(EA), eV:	-8.73(-2.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-cyclopropyl-4-(2,4-difluorophenoxy)-N-ethylsulfanyl-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)aniline

Drug info:

PubChemData

Smile

CC1=CC(=C2C=CN(C2=N1)SI)C3=C(C=CC(=C3)C(C)(C)SC)OC4=C(C=C(C=C4)F)F

DOS

IR

Vibrations