Geometry & MOs

Info

ID:

159359

PubChem CID:

57269680

Reduced:

BN3H15C19 (1)

Stoich.:

AB3C15D19 (1)

Weight, g/mol:

202.05647

ΔHf, kcal/mol:

139.1

Dipole, Da:

3.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.503716

Charge, e:

 0

Chem-info

IUPAC name:

3-methylsulfanyl-2-pyridin-2-ylpyridine

Drug info:

PubChemData

Smile

[B](C1=NC=CN1CC#N)C(=CC2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations