Geometry & MOs

Info

ID:

165252

PubChem CID:

74521800

Reduced:

ClFNO2C27H34 (1)

Stoich.:

ABCD2E27F34 (1)

Weight, g/mol:

250.180704

ΔHf, kcal/mol:

-94.21

Dipole, Da:

2.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.207326

Charge, e:

 1

Chem-info

IUPAC name:

1-[(4-methylphenyl)methoxy]-3-pyrrolidin-1-ium-1-ylpropan-2-ol

Drug info:

PubChemData

Smile

CC(C12CC3CC(C1)CC(C3)C2)[NH2+]CC4=CC(=C(C=C4)OCC5=C(C=CC=C5Cl)F)OC

DOS

IR

Vibrations