Geometry & MOs

Info

ID:	166890
PubChem CID:	74750971
Reduced:	OSN3C19H22 (1)
Stoich.:	ABC3D19E22 (1)
Weight, g/mol:	326.186852
ΔH_f, kcal/mol:	48.7
Dipole, Da:	4.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764547
Charge, e:	1

Chem-info

IUPAC name:

[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-[1-(4-phenylphenyl)ethyl]azanium

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)[NH+](C)CC(=O)NC2=C(C3=C(S2)CCC3)C#N

DOS

IR

Vibrations