Geometry & MOs

Info

ID:

184942

PubChem CID:

77233154

Reduced:

N6O6C26H27 (1)

Stoich.:

A6B6C26D27 (1)

Weight, g/mol:

628.267451

ΔHf, kcal/mol:

-110.36

Dipole, Da:

3.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755876

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2-amino-3-prop-1-enylsulfanylpropanoyl)amino]-3-prop-1-enylsulfanylpropanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

Drug info:

PubChemData

Smile

CC1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3C4CN(CC(=O)N4)[O-])OC)C(=O)C5=CC=CC=C5

DOS

IR

Vibrations