Geometry & MOs

Info

ID:	326236
PubChem CID:	126687214
Reduced:	ClFO2N6C18H20 (1)
Stoich.:	ABC2D6E18F20 (1)
Weight, g/mol:	427.177503
ΔH_f, kcal/mol:	-57.53
Dipole, Da:	1.18
IP(EA), eV:	-8.3(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethylpyrimidin-4-yl]amino]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

C1CC[C@@]([C@H](C1)NC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl)(C(=O)O)N

DOS

IR

Vibrations