Geometry & MOs

Info

ID:

445449

PubChem CID:

135267132

Reduced:

ClSO3F7N7H35C37 (1)

Stoich.:

ABC3D7E7F35G37 (1)

Weight, g/mol:

816.244105

ΔHf, kcal/mol:

-307.61

Dipole, Da:

6.09

IP(EA), eV:

 -8.46(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(dimethylamino)prop-1-ynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyridin-2-yl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

Drug info:

PubChemData

Smile

CC\1CC(C(=NCC(=O)N[C@@H](CC2=CC(=CC(=C2)F)F)C3=C(C=CC(=N3)C#CC(C)(CF)O)C4=C5C(=C(C=C4)Cl)C(=NN5C)NS(=O)C)/C1=C(/C(F)F)\N)(F)F

DOS

IR

Vibrations