Geometry & MOs

Info

ID:	277505
PubChem CID:	103829072
Reduced:	BrFSO2N3C12H17 (1)
Stoich.:	ABCD2E3F12G17 (1)
Weight, g/mol:	309.114713
ΔH_f, kcal/mol:	-91.15
Dipole, Da:	3.63
IP(EA), eV:	-8.8(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(1-aminoethyl)morpholin-4-yl]sulfonyl-3-methylbenzonitrile

Drug info:

PubChemData

Smile

CN1CCN(C(C1)CN)S(=O)(=O)C2=CC(=C(C=C2)Br)F

DOS

IR

Vibrations