Geometry & MOs

Info

ID:

190648

PubChem CID:

78036071

Reduced:

O6N8C43H46 (1)

Stoich.:

A6B8C43D46 (1)

Weight, g/mol:

764.344609

ΔHf, kcal/mol:

-90.81

Dipole, Da:

7.89

IP(EA), eV:

 -8.37(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[3-[5-[4-[2-[7-fluoro-2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-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=C4)C#CC5=CC6=C(C=C5)C7=C(C=C6)NC(=N7)C8CC9CC9N8C(=O)C(C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations