Geometry & MOs

Info

ID:	173573
PubChem CID:	75654863
Reduced:	SN5O5C26H28 (1)
Stoich.:	AB5C5D26E28 (1)
Weight, g/mol:	226.110613
ΔH_f, kcal/mol:	-99.19
Dipole, Da:	32.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.958288
Charge, e:	0

Chem-info

IUPAC name:

3-(butyliminomethylidene)quinolin-2-one

Drug info:

PubChemData

Smile

CCCCN1C(=O)C(=CC2=CC3=C(C=C2)N4CCCC4C5(C3)C(=O)N(C(=O)N(C5=O)C)C)C(=NC1=S)[O-]

DOS

IR

Vibrations