Geometry & MOs

Info

ID:

446508

PubChem CID:

135275543

Reduced:

ClO4F6N7H34C39 (1)

Stoich.:

AB4C6D7E34F39 (1)

Weight, g/mol:

836.191928

ΔHf, kcal/mol:

-275.12

Dipole, Da:

3.67

IP(EA), eV:

 -8.68(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R,5S)-10-acetamido-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=NN(C2=C(C=CC(=C21)Cl)C3=C(N=C(C=C3)C#CC(C)(C)O)C(CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7C[C@H]7C6(F)F)C(=N5)C(F)F)C)O

DOS

IR

Vibrations