Geometry & MOs

Info

ID:

41749

PubChem CID:

8147026

Reduced:

FOSN3C21H23 (1)

Stoich.:

ABCD3E21F23 (1)

Weight, g/mol:

406.138937

ΔHf, kcal/mol:

-8.92

Dipole, Da:

5.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.834784

Charge, e:

 1

Chem-info

IUPAC name:

cyclopropyl-[(2-fluorophenyl)methyl]-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C[NH+](CC4=CC=CC=C4F)C5CC5

DOS

IR

Vibrations