Geometry & MOs

Info

ID:

449748

PubChem CID:

135301133

Reduced:

N3O4C26H35 (2)

Stoich.:

A3B4C26D35 (2)

Weight, g/mol:

435.108914

ΔHf, kcal/mol:

-329.36

Dipole, Da:

2.99

IP(EA), eV:

 -8.85(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-ethylsulfinyl-6-(1,2,4-triazol-1-yl)pyridin-2-yl]-3,4-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

Drug info:

PubChemData

Smile

CCC(=O)OCC1(C2CCC(O1)CC2)C(N[C@H](C3=NC=C(N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CN=C(N6)[C@H](C(C)(C)C)NC(=O)C7(C8CCC(O7)CC8)COC(=O)CC)C(C)(C)C)O

DOS

IR

Vibrations