Geometry & MOs

Info

ID:

411058

PubChem CID:

135083868

Reduced:

NOC13H18 (1)

Stoich.:

ABC13D18 (1)

Weight, g/mol:

165.115364

ΔHf, kcal/mol:

-23.46

Dipole, Da:

2.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.800338

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2S)-1-but-2-ynylpyrrolidin-2-yl]acetaldehyde

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)[NH+]=C2CCCCC2

DOS

IR

Vibrations