Geometry & MOs

Info

ID:

168366

PubChem CID:

74957833

Reduced:

CoN11O15C55H68 (1)

Stoich.:

AB11C15D55E68 (1)

Weight, g/mol:

650.361425

ΔHf, kcal/mol:

-279.31

Dipole, Da:

35.65

IP(EA), eV:

 -8.46(-4.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[4-[2-(diethylamino)ethylsulfonyl]piperazin-1-yl]phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)[O-])(C)C)CCC(=O)[O-])(C)CC(=O)N)C)CCC(=O)[O-])(C)CC(=O)N)C)CC(=O)[O-])(C)CCC(=O)[O-].[CH2-]C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co+3]

DOS

IR

Vibrations