Geometry & MOs

Info

ID:

317531

PubChem CID:

126643000

Reduced:

Cl2O3N6C28H30 (1)

Stoich.:

A2B3C6D28E30 (1)

Weight, g/mol:

636.16083

ΔHf, kcal/mol:

-28.33

Dipole, Da:

4.44

IP(EA), eV:

 -9.11(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4[C@@H](C[C@@]5([C@H]4C5)C)C(=O)N[C@H](C)[C@H]6CC6(Cl)Cl

DOS

IR

Vibrations