Geometry & MOs

Info

ID:	308937
PubChem CID:	126532208
Reduced:	ClN2O2H7C9 (1)
Stoich.:	AB2C2D7E9 (1)
Weight, g/mol:	493.148094
ΔH_f, kcal/mol:	-33.85
Dipole, Da:	6.48
IP(EA), eV:	-8.67(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[[3-chloro-8-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

Drug info:

PubChemData

Smile

COC1=NC=C2C(=C1)C(=O)C(=CN2)Cl

DOS

IR

Vibrations