Geometry & MOs

Info

ID:	34423
PubChem CID:	7971664
Reduced:	BrNOC11H17 (1)
Stoich.:	ABCD11E17 (1)
Weight, g/mol:	328.089306
ΔH_f, kcal/mol:	-10.89
Dipole, Da:	6.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.074182
Charge, e:	0

Chem-info

IUPAC name:

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

Drug info:

PubChemData

Smile

CCC[NH2+]CC1=C(C=CC(=C1)Br)OC

DOS

IR

Vibrations