Geometry & MOs

Info

ID:	326148
PubChem CID:	126686758
Reduced:	FSN5C10H10 (1)
Stoich.:	ABC5D10E10 (1)
Weight, g/mol:	416.152765
ΔH_f, kcal/mol:	81.62
Dipole, Da:	4.57
IP(EA), eV:	-8.97(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propanamide

Drug info:

PubChemData

Smile

CC1=NN(C=C1C2=CC(=C(S2)CN=[N+]=[N-])F)C

DOS

IR

Vibrations