Geometry & MOs

Info

ID:	219468
PubChem CID:	85148718
Reduced:	SN2O7C26H29 (1)
Stoich.:	AB2C7D26E29 (1)
Weight, g/mol:	512.252252
ΔH_f, kcal/mol:	-184.84
Dipole, Da:	1.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016166
Charge, e:	0

Chem-info

IUPAC name:

[3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl] 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NC(=O)C[N+]3=CC=CC=C3

DOS

IR

Vibrations