Geometry & MOs

Info

ID:	442843
PubChem CID:	135256535
Reduced:	ISN2O3C12H15 (1)
Stoich.:	ABC2D3E12F15 (1)
Weight, g/mol:	332.00217
ΔH_f, kcal/mol:	-42.52
Dipole, Da:	4.29
IP(EA), eV:	-8.39(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-(8-iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)but-3-en-1-amine

Drug info:

PubChemData

Smile

CC(C)(C)[S@](=O)/N=C/C1=CC(=C2C(=N1)OCCO2)I

DOS

IR

Vibrations