Geometry & MOs

Info

ID:	326218
PubChem CID:	126687190
Reduced:	NOC7H13 (2)
Stoich.:	ABC7D13 (2)
Weight, g/mol:	502.149571
ΔH_f, kcal/mol:	-122.86
Dipole, Da:	3.37
IP(EA), eV:	-9.09(1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3,5-difluorophenyl)methanone

Drug info:

PubChemData

Smile

COCC1CCCCN1C(=O)NC2CCCCC2

DOS

IR

Vibrations