Geometry & MOs

Info

ID:

314948

PubChem CID:

126624001

Reduced:

BrFO3N4C11H12 (1)

Stoich.:

ABC3D4E11F12 (1)

Weight, g/mol:

790.240739

ΔHf, kcal/mol:

-152.2

Dipole, Da:

6.48

IP(EA), eV:

 -9.49(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[3-(1-benzothiophen-3-yl)-2-fluorophenyl]-1-[[3-[(4-methoxyphenyl)methyl]-5-(2-methylpyrimidin-5-yl)-2-oxobenzimidazol-1-yl]methylsulfonyl]azepane-2-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](CN([C@@H]1C(=O)NC2=C(N=C(C=C2)Br)N)C(=O)O)F

DOS

IR

Vibrations