Geometry & MOs

Info

ID:

190108

PubChem CID:

77954567

Reduced:

SO3N7C22H29 (1)

Stoich.:

AB3C7D22E29 (1)

Weight, g/mol:

646.09038

ΔHf, kcal/mol:

-54.99

Dipole, Da:

6.69

IP(EA), eV:

 -9.2(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-(4-bromophenyl)-5-tert-butyl-1-(2-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dihydropyrrole-3-carbonyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)NCC2CC2)NC3CC(C(C3O)O)(C(C)O)N)C4=NC5=C(S4)C=CN=C5

DOS

IR

Vibrations