Geometry & MOs

Info

ID:	192739
PubChem CID:	78307455
Reduced:	ClSN3O3H22C23 (1)
Stoich.:	ABC3D3E22F23 (1)
Weight, g/mol:	451.156577
ΔH_f, kcal/mol:	-20.18
Dipole, Da:	7.34
IP(EA), eV:	-8.81(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopentyl-3-(4-methoxyphenyl)-1-[(6-oxo-7H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

Drug info:

PubChemData

Smile

C1CCC(C1)N(CC2C=C3C=C4C(=CC3=NC2=O)OCO4)C(=S)NC5=CC(=CC=C5)Cl

DOS

IR

Vibrations