Geometry & MOs

Info

ID:	436414
PubChem CID:	135200559
Reduced:	Cl2F2O3N9H24C28 (1)
Stoich.:	A2B2C3D9E24F28 (1)
Weight, g/mol:	394.171499
ΔH_f, kcal/mol:	-7.41
Dipole, Da:	10.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.276902
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-N-methyl-N-(4-methylsulfanylphenyl)-2-oxo-4-propan-2-ylquinoline-6-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=C/C(=C/3\C(=CNN3C(F)F)NC1=O)/C=C[N+]2=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

DOS

IR

Vibrations