Geometry & MOs

Info

ID:

160939

PubChem CID:

57390315

Reduced:

N8O13C53H84 (1)

Stoich.:

A8B13C53D84 (1)

Weight, g/mol:

419.89078

ΔHf, kcal/mol:

-650.63

Dipole, Da:

12.16

IP(EA), eV:

 -9.12(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(3-bromophenyl)-7,7-dioxo-7lambda6,9lambda4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene-3-sulfonamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N[C@H]1C/C=C\C[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)CCC4=CC=C(C=C4)O)CCCN)O)C(=O)O

DOS

IR

Vibrations