Geometry & MOs

Info

ID:

187756

PubChem CID:

77619224

Reduced:

F2O3N4C39H50 (1)

Stoich.:

A2B3C4D39E50 (1)

Weight, g/mol:

479.123838

ΔHf, kcal/mol:

-195.23

Dipole, Da:

6.5

IP(EA), eV:

 -9.19(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-3-yl]-7-(1,2,4-triazol-1-ylmethyl)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole

Drug info:

PubChemData

Smile

CCCN(CCC)C(=O)C1=CC(=CC(=C1)C(=O)NC(CC2=CC(=CC(=C2)F)F)C(CNCC3=CC=CC(=C3)CCCCCCC#N)O)C

DOS

IR

Vibrations