Geometry & MOs

Info

ID:

448053

PubChem CID:

135288025

Reduced:

FOSN7H22C26 (1)

Stoich.:

ABCD7E22F26 (1)

Weight, g/mol:

461.177565

ΔHf, kcal/mol:

133.34

Dipole, Da:

3.08

IP(EA), eV:

 -8.81(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[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]-3-methyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CN(C)CCOC1=CN=CC(=C1)C2=CC\3=C(NN/C3=C/4\C=C5C(=CN=CC5=N4)C6=CC=C(S6)F)N=C2

DOS

IR

Vibrations