Geometry & MOs

Info

ID:	192816
PubChem CID:	78315579
Reduced:	ClSO3N6C22H27 (1)
Stoich.:	ABC3D6E22F27 (1)
Weight, g/mol:	305.142066
ΔH_f, kcal/mol:	-50.03
Dipole, Da:	4.15
IP(EA), eV:	-9.01(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(azepan-1-ium-1-ylmethyl)-8-chloro-2-methyl-3H-quinolin-4-one

Drug info:

PubChemData

Smile

CC(C)CN1C(C(C(=O)N(C1=O)C)C(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)Cl)N

DOS

IR

Vibrations