Geometry & MOs

Info

ID:

167175

PubChem CID:

74791173

Reduced:

ON4C23H27 (1)

Stoich.:

AB4C23D27 (1)

Weight, g/mol:

275.152144

ΔHf, kcal/mol:

48.68

Dipole, Da:

2.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.961319

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CC(=C3)C)C[NH+]4CCCC4C(=O)N

DOS

IR

Vibrations