Geometry & MOs

Info

ID:	194044
PubChem CID:	78472748
Reduced:	O3N4C15H15 (1)
Stoich.:	A3B4C15D15 (1)
Weight, g/mol:	401.202465
ΔH_f, kcal/mol:	-11.15
Dipole, Da:	2.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779379
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(5-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2OCC(=O)[O-])C

DOS

IR

Vibrations