Geometry & MOs

Info

ID:

190641

PubChem CID:

78036064

Reduced:

O7N8C45H48 (1)

Stoich.:

A7B8C45D48 (1)

Weight, g/mol:

816.395896

ΔHf, kcal/mol:

-124.54

Dipole, Da:

4.22

IP(EA), eV:

 -8.37(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[3-[7-[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]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(C1CCOCC1)NC(=O)O)NC(=O)OC

DOS

IR

Vibrations