Geometry & MOs

Info

ID:	326125
PubChem CID:	126686620
Reduced:	NSO4C9H13 (1)
Stoich.:	ABC4D9E13 (1)
Weight, g/mol:	498.140487
ΔH_f, kcal/mol:	-154.83
Dipole, Da:	7.0
IP(EA), eV:	-8.72(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(3-methylphenyl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CCCOC1=C(C(=CC=C1)S(=O)(=O)O)N

DOS

IR

Vibrations