Geometry & MOs

Info

ID:	326168
PubChem CID:	126686862
Reduced:	ClON7C25H36 (1)
Stoich.:	ABC7D25E36 (1)
Weight, g/mol:	412.177837
ΔH_f, kcal/mol:	-4.09
Dipole, Da:	2.85
IP(EA), eV:	-8.22(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-[(3S)-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one

Drug info:

PubChemData

Smile

CCCCCNC(=O)N1CCCC[C@@H]1CNC2=NC(=NC=C2CC)C3=CNC4C3=CC(=CN4)Cl

DOS

IR

Vibrations