Geometry & MOs

Info

ID:

42869

PubChem CID:

8150120

Reduced:

OS2N3C23H28 (1)

Stoich.:

AB2C3D23E28 (1)

Weight, g/mol:

228.126263

ΔHf, kcal/mol:

6.07

Dipole, Da:

15.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.911478

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-butan-2-yl]quinoline-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH2+]CC45CC6CC(C4)CC(C6)C5

DOS

IR

Vibrations