Geometry & MOs

Info

ID:

322794

PubChem CID:

126671144

Reduced:

BrO4N7C30H30 (1)

Stoich.:

AB4C7D30E30 (1)

Weight, g/mol:

578.200171

ΔHf, kcal/mol:

-18.48

Dipole, Da:

7.11

IP(EA), eV:

 -9.05(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C2[C@@]1(C[C@H](N2C(=O)CN3C4=C(C=C(C=C4)C5=CN=C(N=C5)C)C(=N3)C(=O)C)C(=O)NC6=NC(=CC=C6)Br)COC

DOS

IR

Vibrations