Geometry & MOs

Info

ID:	85504
PubChem CID:	49876186
Reduced:	ClOSN2H22C25 (1)
Stoich.:	ABCD2E22F25 (1)
Weight, g/mol:	394.016837
ΔH_f, kcal/mol:	58.12
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

ethyl 6-chloro-4-(2-chlorophenyl)-2-methylquinoline-3-carboxylate;chloride

Drug info:

PubChemData

Smile

CC1=C(C(=C2C3=C(CCCC3)SC2=N1)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5.[Cl-]

DOS

IR

Vibrations