Geometry & MOs

Info

ID:

399072

PubChem CID:

135037518

Reduced:

C4H5O6 (1)

Stoich.:

A4B5C6 (1)

Weight, g/mol:

244.04628

ΔHf, kcal/mol:

-242.1

Dipole, Da:

3.38

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752747

Charge, e:

 0

Chem-info

IUPAC name:

(E)-4-[(1R,2R)-2-(bromomethyl)cyclohexyl]but-3-en-2-one

Drug info:

PubChemData

Smile

[C@@H](C(C(=O)O)O)(C(=O)[O-])O

DOS

IR

Vibrations