Geometry & MOs

Info

ID:	308921
PubChem CID:	126531869
Reduced:	ClOF2N2H23C27 (1)
Stoich.:	ABC2D2E23F27 (1)
Weight, g/mol:	479.132444
ΔH_f, kcal/mol:	-48.13
Dipole, Da:	5.22
IP(EA), eV:	-8.65(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC(C)(C1=CC=C(C=C1)C2=C(C=C3C(=C2)C(=C(C=N3)Cl)NC4(CC4)C5=CC=CC=C5F)F)O

DOS

IR

Vibrations