Geometry & MOs

Info

ID:	222868
PubChem CID:	85332819
Reduced:	SN6O6C27H33 (1)
Stoich.:	AB6C6D27E33 (1)
Weight, g/mol:	568.293071
ΔH_f, kcal/mol:	-132.35
Dipole, Da:	9.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975927
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[2-(morpholin-4-ylsulfonylamino)ethylamino]-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=C[N+]#N)O)NC(=O)C1CCCN2N1C(=O)C(CCC2=O)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations