Geometry & MOs

Info

ID:	1824
PubChem CID:	5132
Reduced:	SN6O7C18H23 (1)
Stoich.:	AB6C7D18E23 (1)
Weight, g/mol:	467.134893
ΔH_f, kcal/mol:	-217.41
Dipole, Da:	6.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769460
Charge, e:	1

Chem-info

IUPAC name:

1-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]-4-(diazonioamino)benzene

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N[N+]#N

DOS

IR

Vibrations