Geometry & MOs

Info

ID:	192743
PubChem CID:	78307549
Reduced:	S2N3O4C21H23 (1)
Stoich.:	A2B3C4D21E23 (1)
Weight, g/mol:	489.266128
ΔH_f, kcal/mol:	-49.05
Dipole, Da:	11.83
IP(EA), eV:	-8.58(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-methoxypropyl)-1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,4a,5,5a,6,8,9,9a,10,10a-decahydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

Drug info:

PubChemData

Smile

COCCCNC(=S)N(CC1C=C2C=C3C(=CC2=NC1=O)OCO3)CC4=CC=CS4

DOS

IR

Vibrations