Geometry & MOs

Info

ID:

445433

PubChem CID:

135267029

Reduced:

ClO2F3N6H30C36 (1)

Stoich.:

AB2C3D6E30F36 (1)

Weight, g/mol:

802.248442

ΔHf, kcal/mol:

-70.09

Dipole, Da:

9.24

IP(EA), eV:

 -8.12(-0.92)

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-[3-[1,4-dimethyl-3-(sulfamoylamino)-4,5-dihydroindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)N)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CC5=CNC6=C5C=C(C=C6)F)O

DOS

IR

Vibrations