Geometry & MOs

Info

ID:

448008

PubChem CID:

135287546

Reduced:

F2N9H21C27 (1)

Stoich.:

A2B9C21D27 (1)

Weight, g/mol:

446.166666

ΔHf, kcal/mol:

132.58

Dipole, Da:

9.57

IP(EA), eV:

 -8.78(-2.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyridin-2-yl]-1,2-dihydro-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C1CN(CC1(F)F)CC2=CC(=CN=C2)C3=NC\4=C(C=C3)NN/C4=C\5/N=C6C=CN=C(C6=N5)C7=CN=CC=C7

DOS

IR

Vibrations