Geometry & MOs

Info

ID:	192737
PubChem CID:	78307137
Reduced:	O2S2N3C22H27 (1)
Stoich.:	A2B2C3D22E27 (1)
Weight, g/mol:	509.198442
ΔH_f, kcal/mol:	-4.55
Dipole, Da:	4.39
IP(EA), eV:	-8.51(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[benzyl-[(6-oxo-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=C(C2=NC(=O)C(C=C2C=C1)CN(CC3=CC=CS3)C(=S)NCCCOC)C

DOS

IR

Vibrations