Geometry & MOs

Info

ID:

190050

PubChem CID:

77945206

Reduced:

SN5O7C38H41 (1)

Stoich.:

AB5C7D38E41 (1)

Weight, g/mol:

683.24137

ΔHf, kcal/mol:

-248.38

Dipole, Da:

11.78

IP(EA), eV:

 -8.93(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(=O)NC(CC2=CC=C(C=C2)NC(=O)CCC(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)C4=CC=CC=C4)CC5CC=CS5)C(=O)O

DOS

IR

Vibrations