Geometry & MOs

Info

ID:

66347

PubChem CID:

46504398

Reduced:

ClN4O5H29C34 (1)

Stoich.:

AB4C5D29E34 (1)

Weight, g/mol:

568.167747

ΔHf, kcal/mol:

-41.77

Dipole, Da:

7.54

IP(EA), eV:

 -8.29(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-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=C(C=C(C=C1)Cl)CN2CCN(CC2)C3=CC(=C4C5=C(C6=CC=CC=C6C4=O)ON=C35)NC7=CC=C(C=C7)C(=O)OC

DOS

IR

Vibrations