Geometry & MOs

Info

ID:	314903
PubChem CID:	126623948
Reduced:	NO3C12H18 (1)
Stoich.:	AB3C12D18 (1)
Weight, g/mol:	614.07472
ΔH_f, kcal/mol:	-115.13
Dipole, Da:	3.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.015736
Charge, e:	0

Chem-info

IUPAC name:

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[(6-bromopyridin-2-yl)sulfonylmethyl]-4-fluoropyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C[N+]1=CC=C(C=C1)OC

DOS

IR

Vibrations