Geometry & MOs

Info

ID:	166590
PubChem CID:	74712970
Reduced:	O2N5C29H30 (1)
Stoich.:	A2B5C29D30 (1)
Weight, g/mol:	329.083413
ΔH_f, kcal/mol:	64.33
Dipole, Da:	25.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812964
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-cyano-4-(furan-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4C#N)N)C#N)C[NH+]5CCCC5

DOS

IR

Vibrations