Geometry & MOs

Info

ID:	326232
PubChem CID:	126687209
Reduced:	O2N3C21H29 (1)
Stoich.:	A2B3C21D29 (1)
Weight, g/mol:	466.168415
ΔH_f, kcal/mol:	-47.17
Dipole, Da:	6.83
IP(EA), eV:	-8.94(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,2S)-2-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide

Drug info:

PubChemData

Smile

CC(CN1C[C@H]([C@H](C1)CO)CCCC2=CC=CC=C2)C3=NNC(=O)C=C3

DOS

IR

Vibrations