Geometry & MOs

Info

ID:	326263
PubChem CID:	126687251
Reduced:	FON7C24H26 (1)
Stoich.:	ABC7D24E26 (1)
Weight, g/mol:	447.194964
ΔH_f, kcal/mol:	20.25
Dipole, Da:	3.25
IP(EA), eV:	-8.07(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[C@@]([C@@H](C1)NC(=O)C2=CC=CC=C2)(N)NC3=NC(=NC=C3F)C4=CNC5C4=CC=CN5

DOS

IR

Vibrations