Geometry & MOs

Info

ID:	182543
PubChem CID:	76903391
Reduced:	FSO2N3H20C23 (1)
Stoich.:	ABC2D3E20F23 (1)
Weight, g/mol:	339.04701
ΔH_f, kcal/mol:	-37.62
Dipole, Da:	3.17
IP(EA), eV:	-8.67(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-bromo-2-methoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1C2=C(CCN1)SC3=C2C=CC(=C3)N4C=CC(=CC4=O)OCC5=NC=C(C=C5)F

DOS

IR

Vibrations