Geometry & MOs

Info

ID:

184554

PubChem CID:

77175144

Reduced:

N3O3C17H22 (2)

Stoich.:

A3B3C17D22 (2)

Weight, g/mol:

654.316583

ΔHf, kcal/mol:

-180.59

Dipole, Da:

2.61

IP(EA), eV:

 -9.08(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[6-[[3-methyl-1-oxo-1-(4-phenylmethoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

Drug info:

PubChemData

Smile

CCCCOC(=O)N1CCN(CC1)C(=O)C(CC2CC2)NC(=O)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CC6C(C5)C6C(=O)OCC

DOS

IR

Vibrations