Geometry & MOs

Info

ID:	147131
PubChem CID:	53786784
Reduced:	O2N6C20H31 (1)
Stoich.:	A2B6C20D31 (1)
Weight, g/mol:	298.131742
ΔH_f, kcal/mol:	-21.86
Dipole, Da:	8.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790810
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[2-(4-hydroxyphenyl)-2-oxoethyl]amino]ethyl]benzamide

Drug info:

PubChemData

Smile

CCOCCCNC(=O)C[N+]1(CCCCC1)C2=NC(=NC(=C2)C)N3C=CN=C3

DOS

IR

Vibrations