Geometry & MOs

Info

ID:

443839

PubChem CID:

135260144

Reduced:

ClO2F7N7H29C36 (1)

Stoich.:

AB2C7D7E29F36 (1)

Weight, g/mol:

717.198615

ΔHf, kcal/mol:

-228.57

Dipole, Da:

6.6

IP(EA), eV:

 -8.3(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-3-yl]-2-fluorobenzamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)N)C(CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7C[C@H]7C6(F)F)C(=N5)C(F)(F)F)O

DOS

IR

Vibrations