Geometry & MOs

Info

ID:

314866

PubChem CID:

126623843

Reduced:

BrFN6O7H32C33 (1)

Stoich.:

ABC6D7E32F33 (1)

Weight, g/mol:

670.183224

ΔHf, kcal/mol:

-215.31

Dipole, Da:

9.27

IP(EA), eV:

 -8.85(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[3-(1-benzothiophen-3-yl)-2-fluorophenyl]-1-[[5-(2-methylpyrimidin-5-yl)-2-oxo-3H-benzimidazol-1-yl]methylsulfonyl]azepane-2-carboxamide

Drug info:

PubChemData

Smile

CC(=O)C1=CN(C2=C1C=C(C=C2)C3=CN=C(N=C3)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC)CC(=O)N6C[C@@H](C[C@H]6C(=O)NC7=NC(=CC=C7)Br)F

DOS

IR

Vibrations