Geometry & MOs

Info

ID:

396027

PubChem CID:

135027219

Reduced:

NO2C8H8 (1)

Stoich.:

AB2C8D8 (1)

Weight, g/mol:

185.141579

ΔHf, kcal/mol:

4.95

Dipole, Da:

4.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.832386

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2R,3S)-2-tert-butylpyrrolidine-3-carboxylate

Drug info:

PubChemData

Smile

CC(=O)N=[O+]C1=CC=CC=C1

DOS

IR

Vibrations