Geometry & MOs

Info

ID:	185532
PubChem CID:	77310512
Reduced:	ON6C22H24 (1)
Stoich.:	AB6C22D24 (1)
Weight, g/mol:	556.279336
ΔH_f, kcal/mol:	71.99
Dipole, Da:	4.74
IP(EA), eV:	-8.49(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[[(1-cyclohexyl-1-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

C1CN(C2=NC(=NC3=C2C1NN3)NCC(C4=CC=CC=C4)O)CC5=CC=CC=C5

DOS

IR

Vibrations