Geometry & MOs

Info

ID:

168798

PubChem CID:

75020586

Reduced:

ClO2N5C37H44 (1)

Stoich.:

AB2C5D37E44 (1)

Weight, g/mol:

613.281968

ΔHf, kcal/mol:

-38.02

Dipole, Da:

6.38

IP(EA), eV:

 -8.85(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(4-chlorophenyl)-1-[4-[7-(oxiran-2-ylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C1CC(C1)NC2CCC3=C(C2)C(=CC=C3)N4CCN(CC4)C(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C6CC7=CC=CC=C7CN6

DOS

IR

Vibrations