Geometry & MOs

Info

ID:	166648
PubChem CID:	74721688
Reduced:	O3N8C20H23 (1)
Stoich.:	A3B8C20D23 (1)
Weight, g/mol:	457.225308
ΔH_f, kcal/mol:	122.96
Dipole, Da:	8.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752349
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C=C(C#N)C3=NN(C(=C3C#N)N)CCO)[N+](=O)[O-]

DOS

IR

Vibrations