Geometry & MOs

Info

ID:	326278
PubChem CID:	126687269
Reduced:	ClFON7C19H25 (1)
Stoich.:	ABCD7E19F25 (1)
Weight, g/mol:	454.188402
ΔH_f, kcal/mol:	6.06
Dipole, Da:	7.89
IP(EA), eV:	-8.0(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]methyl]morpholin-4-yl]-cyclobutylmethanone

Drug info:

PubChemData

Smile

CNC([C@@H]1CCCC[C@@H]1N(C2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl)N)O

DOS

IR

Vibrations