Geometry & MOs

Info

ID:

314931

PubChem CID:

126623983

Reduced:

N3O7H21C22 (1)

Stoich.:

A3B7C21D22 (1)

Weight, g/mol:

713.189038

ΔHf, kcal/mol:

-199.16

Dipole, Da:

5.81

IP(EA), eV:

 -9.27(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(2S)-2-[[3-(1-benzothiophen-3-yl)-2-fluorophenyl]carbamoyl]azepan-1-yl]sulfonylmethyl]-6-(2-methylpyrimidin-5-yl)-2-oxobenzimidazole-1-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]5O)CC(=O)O

DOS

IR

Vibrations