Geometry & MOs

Info

ID:

83865

PubChem CID:

49862026

Reduced:

N4O5C20H30 (1)

Stoich.:

A4B5C20D30 (1)

Weight, g/mol:

798.154324

ΔHf, kcal/mol:

-148.57

Dipole, Da:

4.15

IP(EA), eV:

 -8.61(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[13,20-bis(azaniumylmethyl)-2,9,16-trioxo-22,23,24-trioxa-3,10,17-triazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5,7,12,14,19-hexaen-6-yl]methylazanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](C(=O)N(CC1CC1)CC(=O)NO)NC(=O)NC2=CC=CC=C2OC

DOS

IR

Vibrations