Geometry & MOs

Info

ID:

448003

PubChem CID:

135287478

Reduced:

FO2N7H26C30 (1)

Stoich.:

AB2C7D26E30 (1)

Weight, g/mol:

523.169892

ΔHf, kcal/mol:

80.21

Dipole, Da:

5.65

IP(EA), eV:

 -8.9(-2.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[5-chloro-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]-1H-1,2,4-triazol-5-yl]propan-2-ol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C2=CN=CC3=N/C(=C/4\C5=C(NN4)N=CC(=C5)C6=CC(=CN=C6)OC7CCNCC7)/C=C23)F

DOS

IR

Vibrations