Geometry & MOs

Info

ID:	321660
PubChem CID:	126666749
Reduced:	ClO2N6H19C21 (1)
Stoich.:	AB2C6D19E21 (1)
Weight, g/mol:	401.132174
ΔH_f, kcal/mol:	62.05
Dipole, Da:	6.69
IP(EA), eV:	-9.45(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-fluoro-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]-2-(thiadiazol-4-yl)acetamide

Drug info:

PubChemData

Smile

CC1=NC(=NO1)CC2=NC3=CN=C4C=CC(=CC4=C3N2[C@H]5CCO[C@H](C5)CC#N)Cl

DOS

IR

Vibrations