Geometry & MOs

Info

ID:

187313

PubChem CID:

77557436

Reduced:

S2N3O8C37H43 (1)

Stoich.:

A2B3C8D37E43 (1)

Weight, g/mol:

708.265142

ΔHf, kcal/mol:

-281.4

Dipole, Da:

4.79

IP(EA), eV:

 -8.85(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCCCC1(C(=O)N(C2=CC(=C(C=C2SC1=O)OCC(=O)NC(C3=CC=C(C=C3)O)C(=O)NCCC(=O)O)SC)C4=CC=CC=C4)CCCC

DOS

IR

Vibrations