Geometry & MOs

Info

ID:

445447

PubChem CID:

135267130

Reduced:

ClSO4F7N7H33C37 (1)

Stoich.:

ABC4D7E7F33G37 (1)

Weight, g/mol:

815.232457

ΔHf, kcal/mol:

-365.52

Dipole, Da:

5.24

IP(EA), eV:

 -8.55(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(C2=C1C(=NN2CC(=O)N[C@@H](CC3=CC(=CC(=C3)F)F)C4=C(C=CC(=N4)C#CC(C)(C)O)C5=C6C(=C(C=C5)Cl)C(=NN6C)NS(=O)(=O)C)C(F)(F)F)(F)F

DOS

IR

Vibrations