Geometry & MOs

Info

ID:

449323

PubChem CID:

135297617

Reduced:

O2F3N5H20C23 (1)

Stoich.:

A2B3C5D20E23 (1)

Weight, g/mol:

479.168143

ΔHf, kcal/mol:

-109.65

Dipole, Da:

6.98

IP(EA), eV:

 -9.91(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R)-1-[3-[4-[5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]-5-fluoropyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]ethanol

Drug info:

PubChemData

Smile

C1CC2(CCC1C3=CC(=NN=C32)C4=C(C=CC=C4F)F)C5=NC(=NC=C5F)C(=O)NCCO

DOS

IR

Vibrations