Geometry & MOs

Info

ID:

314949

PubChem CID:

126624003

Reduced:

FS2O5N6H39C42 (1)

Stoich.:

AB2C5D6E39F42 (1)

Weight, g/mol:

790.240739

ΔHf, kcal/mol:

-92.37

Dipole, Da:

8.77

IP(EA), eV:

 -8.37(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(C(=O)N3CC4=CC=C(C=C4)OC)CS(=O)(=O)N5CCCCC[C@H]5C(=O)NC6=CC=CC(=C6F)C7=CSC8=CC=CC=C87

DOS

IR

Vibrations