Geometry & MOs

Info

ID:

445474

PubChem CID:

135267255

Reduced:

ClSO4F6N7H32C38 (1)

Stoich.:

ABC4D6E7F32G38 (1)

Weight, g/mol:

758.211932

ΔHf, kcal/mol:

-242.23

Dipole, Da:

12.74

IP(EA), eV:

 -8.83(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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)NC(=O)CN5C6=C([C@@H]7[C@@H](C7=C)C6(F)F)C(=N5)C(F)(F)F)O

DOS

IR

Vibrations