Geometry & MOs

Info

ID:	166841
PubChem CID:	74741325
Reduced:	S2N4O4H19C25 (1)
Stoich.:	A2B4C4D19E25 (1)
Weight, g/mol:	522.182458
ΔH_f, kcal/mol:	44.76
Dipole, Da:	13.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832388
Charge, e:	0

Chem-info

IUPAC name:

2-ethylsulfanylethyl 7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CSC2=NN=C(S2)N3C(C(=C(C3=O)[O-])C(=O)C4=CC=C(O4)C)C5=CN=CC=C5

DOS

IR

Vibrations