Geometry & MOs

Info

ID:	186059
PubChem CID:	77385107
Reduced:	BrSO4N5C21H24 (1)
Stoich.:	ABC4D5E21F24 (1)
Weight, g/mol:	432.14768
ΔH_f, kcal/mol:	-98.32
Dipole, Da:	5.07
IP(EA), eV:	-8.8(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C1CC(CC1O)N2C=CC3=C(N=CN=C32)NC4CCC5=C4C=CC(=C5)Br)S(=O)(=O)O

DOS

IR

Vibrations