Geometry & MOs

Info

ID:

321134

PubChem CID:

126664988

Reduced:

SN2C10H17 (1)

Stoich.:

AB2C10D17 (1)

Weight, g/mol:

225.142545

ΔHf, kcal/mol:

18.19

Dipole, Da:

3.38

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.944854

Charge, e:

 1

Chem-info

IUPAC name:

6-[4-(aminomethyl)pyridin-1-ium-1-yl]hexane-1-thiol

Drug info:

PubChemData

Smile

C1=C[N+](=CC=C1CN)CCCCS

DOS

IR

Vibrations