Geometry & MOs

Info

ID:

169265

PubChem CID:

75081842

Reduced:

N5O5C39H53 (1)

Stoich.:

A5B5C39D53 (1)

Weight, g/mol:

632.430156

ΔHf, kcal/mol:

-202.13

Dipole, Da:

4.29

IP(EA), eV:

 -8.96(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C)CN(C)C(=O)C2=CC=CC(=C2)C(=O)NC(CC3=CC=CC=C3)C(CN4CC5CCCCC5CC4C(=O)NC(C)(C)C)O

DOS

IR

Vibrations