Geometry & MOs

Info

ID:	133603
PubChem CID:	51560946
Reduced:	N3O4C21H36 (1)
Stoich.:	A3B4C21D36 (1)
Weight, g/mol:	493.173667
ΔH_f, kcal/mol:	-139.85
Dipole, Da:	2.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757034
Charge, e:	0

Chem-info

IUPAC name:

diethyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

Drug info:

PubChemData

Smile

CC(C)CN1CCO[C@H](C1)CNC(=O)C[NH+](C)CC2=C(C=C(C=C2)OC)OC

DOS

IR

Vibrations