Geometry & MOs

Info

ID:

447991

PubChem CID:

135287398

Reduced:

N8H20C21 (1)

Stoich.:

A8B20C21 (1)

Weight, g/mol:

503.224515

ΔHf, kcal/mol:

187.26

Dipole, Da:

3.13

IP(EA), eV:

 -8.31(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=CN=CC3=N/C(=C/4\C5=C(NN4)N=CC(=C5)C6=CNN=C6)/C=C23

DOS

IR

Vibrations