Geometry & MOs

Info

ID:

448069

PubChem CID:

135288198

Reduced:

SF3N8H19C26 (1)

Stoich.:

AB3C8D19E26 (1)

Weight, g/mol:

462.197966

ΔHf, kcal/mol:

79.79

Dipole, Da:

7.44

IP(EA), eV:

 -8.68(-2.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide

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=CC=C(S7)F

DOS

IR

Vibrations