Geometry & MOs

Info

ID:	311792
PubChem CID:	126597712
Reduced:	ClO3N6C21H21 (1)
Stoich.:	AB3C6D21E21 (1)
Weight, g/mol:	442.142324
ΔH_f, kcal/mol:	-17.9
Dipole, Da:	3.13
IP(EA), eV:	-8.49(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1-methyl-5-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate

Drug info:

PubChemData

Smile

CC(C1CCCO1)NC(=O)OC2=CNC3=NC=C(N=C23)C4=NN(C5=C4C=CC(=C5)Cl)C

DOS

IR

Vibrations