Geometry & MOs

Info

ID:

432266

PubChem CID:

135172398

Reduced:

O9N10C54H64 (1)

Stoich.:

A9B10C54D64 (1)

Weight, g/mol:

598.326754

ΔHf, kcal/mol:

-231.62

Dipole, Da:

8.12

IP(EA), eV:

 -8.98(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-cyclobutyl-2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCN4CCC(CC4)OC5CC(C5)NC(=O)CN6CCN(CC6)CCOC7=C8COC/C=C/COCC9=CC(=CC=C9)C1=NC(=NC=C1)NC(=C8)C=C7

DOS

IR

Vibrations