Geometry & MOs

Info

ID:

445430

PubChem CID:

135267022

Reduced:

ClSF4O4N8H33C38 (1)

Stoich.:

ABC4D4E8F33G38 (1)

Weight, g/mol:

719.214265

ΔHf, kcal/mol:

-149.6

Dipole, Da:

11.16

IP(EA), eV:

 -8.45(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[(1S)-1-[[2-[[(1R,4Z,5S)-4-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)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)NS(=O)(=O)C)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7CC[C@H]7C6(F)F)C(=N5)C#N)O

DOS

IR

Vibrations