Geometry & MOs

Info

ID:	449632
PubChem CID:	135300172
Reduced:	ClFON5C24H25 (1)
Stoich.:	ABCD5E24F25 (1)
Weight, g/mol:	499.235018
ΔH_f, kcal/mol:	14.47
Dipole, Da:	3.54
IP(EA), eV:	-8.7(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]propane-1,2-diol

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1F)N/C(=C(/C)\Cl)/C2=CC(=NC=C2N=C)C3=CN=C(N=C3)C(C)(C)O

DOS

IR

Vibrations