Geometry & MOs

Info

ID:

190647

PubChem CID:

78036070

Reduced:

O6N8C41H46 (1)

Stoich.:

A6B8C41D46 (1)

Weight, g/mol:

770.354031

ΔHf, kcal/mol:

-97.84

Dipole, Da:

4.0

IP(EA), eV:

 -8.48(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[3-[6-[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]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=C4)C#CC5=CC=C(C=C5)C6=CN=C(N6)C7CC8CC8N7C(=O)C(C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations