Geometry & MOs

Info

ID:

322302

PubChem CID:

126669655

Reduced:

N2O6C25H40 (1)

Stoich.:

A2B6C25D40 (1)

Weight, g/mol:

447.214951

ΔHf, kcal/mol:

-199.84

Dipole, Da:

5.56

IP(EA), eV:

 -9.26(0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC(=CC[C@@H]1[C@@](O1)(C)C2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)N4CC(C4)CCN5CC(C5)O)OC)C

DOS

IR

Vibrations