Geometry & MOs

Info

ID:

190052

PubChem CID:

77945208

Reduced:

SCl2N5O7C38H39 (1)

Stoich.:

AB2C5D7E38F39 (1)

Weight, g/mol:

856.325434

ΔHf, kcal/mol:

-256.04

Dipole, Da:

9.15

IP(EA), eV:

 -8.62(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1CC(=O)NC2=CC=C(CC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC3CC=CS3)CC4=C(C=C(C=C4)Cl)Cl)CC5=CC=CC=C5)C(=O)O)C=C2

DOS

IR

Vibrations