Geometry & MOs

Info

ID:

190646

PubChem CID:

78036069

Reduced:

FO6N8C43H47 (1)

Stoich.:

AB6C8D43E47 (1)

Weight, g/mol:

746.354031

ΔHf, kcal/mol:

-145.34

Dipole, Da:

11.73

IP(EA), eV:

 -8.31(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[3-[6-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1C2CC2CC1C3=NC4=C(N3)C=C(C=C4F)C#CC5=CC6=C(C=C5)C7=C(CC6)NC(=N7)C8CC9CC9N8C(=O)C(C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations