Geometry & MOs

Info

ID:

431045

PubChem CID:

135171115

Reduced:

O2N5C27H29 (1)

Stoich.:

A2B5C27D29 (1)

Weight, g/mol:

840.422386

ΔHf, kcal/mol:

27.3

Dipole, Da:

4.54

IP(EA), eV:

 -8.85(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-cyano-N-[(1S,3R)-3-[[4-[2-[[(1S,3R)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-ethylcarbamoyl]-3H-benzimidazol-5-yl]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

CCN([C@H]1CCC[C@H](C1)NCC2=C(C3=CC=CC=C3O2)C)C(=O)C4=NC5=C(N4)C=C(C=C5)C#N

DOS

IR

Vibrations