Geometry & MOs

Info

ID:	327867
PubChem CID:	126691183
Reduced:	O2N5H21C22 (1)
Stoich.:	A2B5C21D22 (1)
Weight, g/mol:	325.140197
ΔH_f, kcal/mol:	59.15
Dipole, Da:	4.37
IP(EA), eV:	-9.46(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-[(2R,4R)-2-methyloxan-4-yl]-6-(trifluoromethyl)quinoline-3,4-diamine

Drug info:

PubChemData

Smile

CC1=CC(=NO1)CC2=NC3=CN=C4C=CC(=CC4=C3N2C5CCC(CC5)O)C#N

DOS

IR

Vibrations