Geometry & MOs

Info

ID:

178756

PubChem CID:

76377449

Reduced:

O4N6C18H27 (1)

Stoich.:

A4B6C18D27 (1)

Weight, g/mol:

490.261377

ΔHf, kcal/mol:

-144.35

Dipole, Da:

2.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753460

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-11,15-dioxa-6-thia-3,5-diazatricyclo[8.5.0.02,7]pentadecan-4-one

Drug info:

PubChemData

Smile

CC1(CC[N+](C1C(=O)N)(C(=O)C2CCC(=O)N2)C(=O)C(CC3=CN=CN3)N)C

DOS

IR

Vibrations