Geometry & MOs

Info

ID:

133876

PubChem CID:

51606589

Reduced:

ON5C20H36 (1)

Stoich.:

AB5C20D36 (1)

Weight, g/mol:

432.277479

ΔHf, kcal/mol:

-17.37

Dipole, Da:

4.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752899

Charge, e:

 1

Chem-info

IUPAC name:

(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one

Drug info:

PubChemData

Smile

CC(C)CC1=NN(C(=C1)C(=O)N[C@H]2CCC[NH+](C2)C3CCN(CC3)C)C

DOS

IR

Vibrations