Geometry & MOs

Info

ID:

66349

PubChem CID:

46504403

Reduced:

ClN4O6H33C35 (1)

Stoich.:

AB4C6D33E35 (1)

Weight, g/mol:

594.166998

ΔHf, kcal/mol:

-73.87

Dipole, Da:

4.08

IP(EA), eV:

 -8.23(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-(1,3-benzodioxol-5-ylamino)-12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)NC2=C3C4=C(C5=CC=CC=C5C3=O)ON=C4C(=C2)N6CCN(CC6)CCOC7=CC=C(C=C7)Cl

DOS

IR

Vibrations