Geometry & MOs

Info

ID:	37221
PubChem CID:	8018434
Reduced:	SN3O4C18H28 (1)
Stoich.:	AB3C4D18E28 (1)
Weight, g/mol:	357.00006
ΔH_f, kcal/mol:	-130.91
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754805
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-cyanobenzoate

Drug info:

PubChemData

Smile

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C[NH+]3CCOCC3

DOS

IR

Vibrations