Geometry & MOs

Info

ID:	326235
PubChem CID:	126687212
Reduced:	ON7C24H33 (1)
Stoich.:	AB7C24D33 (1)
Weight, g/mol:	406.13203
ΔH_f, kcal/mol:	30.72
Dipole, Da:	4.17
IP(EA), eV:	-8.44(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S)-1-amino-2-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=C(NC(=NC1)C2=CNC3=C2C=CC=N3)NC[C@H]4CCCCN4C(=O)NCC5CC5

DOS

IR

Vibrations