Geometry & MOs

Info

ID:	89896
PubChem CID:	49965289
Reduced:	N3O4C23H24 (1)
Stoich.:	A3B4C23D24 (1)
Weight, g/mol:	394.135114
ΔH_f, kcal/mol:	-68.72
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.025948
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(3-cyano-4-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)O)[N+]3=CC=CC=C3)OC4CCCC4

DOS

IR

Vibrations