Geometry & MOs

Info

ID:	192377
PubChem CID:	78262885
Reduced:	N2O4C20H27 (1)
Stoich.:	A2B4C20D27 (1)
Weight, g/mol:	436.11246
ΔH_f, kcal/mol:	-109.53
Dipole, Da:	20.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.960466
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-6H-quinolin-2-one

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)C(=O)C3CCCCC3C(=O)[O-]

DOS

IR

Vibrations