Geometry & MOs

Info

ID:

321127

PubChem CID:

126664972

Reduced:

NSC9H14 (1)

Stoich.:

ABC9D14 (1)

Weight, g/mol:

324.12348

ΔHf, kcal/mol:

17.56

Dipole, Da:

1.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.975340

Charge, e:

 0

Chem-info

IUPAC name:

8-[1-(aminomethyl)pyrrolidin-1-ium-1-yl]octane-1-thiol;bromide

Drug info:

PubChemData

Smile

CC1=CC=[N+](C=C1)CCCS

DOS

IR

Vibrations