Geometry & MOs

Info

ID:	314798
PubChem CID:	126623242
Reduced:	BrON3C13H16 (1)
Stoich.:	ABC3D13E16 (1)
Weight, g/mol:	595.09789
ΔH_f, kcal/mol:	-6.73
Dipole, Da:	3.3
IP(EA), eV:	-9.28(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(C=C1)Br)NC(=O)C2CC3(CC3N2)C

DOS

IR

Vibrations