Geometry & MOs

Info

ID:

190651

PubChem CID:

78036074

Reduced:

O3N4H22C23 (2)

Stoich.:

A3B4C22D23 (2)

Weight, g/mol:

838.322731

ΔHf, kcal/mol:

-56.01

Dipole, Da:

11.59

IP(EA), eV:

 -8.81(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[3-[7-[2-[2-[2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid

Drug info:

PubChemData

Smile

CN(C(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C#CC4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N6)C7CCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC)C(=O)O

DOS

IR

Vibrations