Geometry & MOs

Info

ID:	141320
PubChem CID:	52860073
Reduced:	BrON2C18H26 (1)
Stoich.:	ABC2D18E26 (1)
Weight, g/mol:	399.97802
ΔH_f, kcal/mol:	-6.66
Dipole, Da:	17.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.991008
Charge, e:	0

Chem-info

IUPAC name:

(2-fluorophenyl) 2-(4-bromophenyl)sulfonyl-2-methylpropanoate

Drug info:

PubChemData

Smile

C1CCCC(CC1)[NH+]2CC[C@@H](C2)NC(=O)C3=CC(=CC=C3)Br

DOS

IR

Vibrations