Geometry & MOs

Info

ID:	326180
PubChem CID:	126686965
Reduced:	ClFO2N6C21H26 (1)
Stoich.:	ABC2D6E21F26 (1)
Weight, g/mol:	406.13203
ΔH_f, kcal/mol:	-6.18
Dipole, Da:	5.28
IP(EA), eV:	-8.38(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one

Drug info:

PubChemData

Smile

C=CCOC(=O)N1CCCC(C1)CNC2=C(CN=C(N2)C34CN3C5C4=CC(=CN5)Cl)F

DOS

IR

Vibrations