Geometry & MOs

Info

ID:	166495
PubChem CID:	74700278
Reduced:	SO3N4C27H37 (1)
Stoich.:	AB3C4D27E37 (1)
Weight, g/mol:	496.250812
ΔH_f, kcal/mol:	-42.71
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.350592
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-4aH-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=S)N(CC[NH+](CC)CC)CC2=CC3C=C(C(=CC3=NC2=O)OC)OC

DOS

IR

Vibrations