Geometry & MOs

Info

ID:

215039

PubChem CID:

85084042

Reduced:

BClF3N3O4C35H46 (1)

Stoich.:

ABC3D3E4F35G46 (1)

Weight, g/mol:

676.332828

ΔHf, kcal/mol:

-417.31

Dipole, Da:

8.4

IP(EA), eV:

 -9.42(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-methyl-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropyl]amino]butanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CCCCN)NC(=O)C4CCCN4C(=O)C5=CC=CC(=C5)CC6=CC=CC=C6C(F)(F)F.Cl

DOS

IR

Vibrations