Geometry & MOs

Info

ID:

187263

PubChem CID:

77552053

Reduced:

BrFCl2S2N4O5H26C29 (1)

Stoich.:

ABC2D2E4F5G26H29 (1)

Weight, g/mol:

520.304956

ΔHf, kcal/mol:

-166.1

Dipole, Da:

4.46

IP(EA), eV:

 -9.13(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)butan-2-yl]amino]ethyl]-7-phenylmethoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(CC1=CC(=C(C=C1)F)Br)NC(=O)C2=CC(=C(C=C2N(C3=NSN=C3CC4=CC=CC=C4)S(=O)O)Cl)Cl

DOS

IR

Vibrations