Geometry & MOs

Info

ID:	134271
PubChem CID:	51671714
Reduced:	OS2N4C13H13 (1)
Stoich.:	AB2C4D13E13 (1)
Weight, g/mol:	507.171559
ΔH_f, kcal/mol:	39.85
Dipole, Da:	8.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757893
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NC(=O)C[N+]2=C(SC=C2)N)SCC#N

DOS

IR

Vibrations