Geometry & MOs

Info

ID:	166888
PubChem CID:	74750631
Reduced:	O2N3C29H32 (1)
Stoich.:	A2B3C29D32 (1)
Weight, g/mol:	294.160637
ΔH_f, kcal/mol:	10.23
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755489
Charge, e:	1

Chem-info

IUPAC name:

[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(1-phenylethyl)azanium

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)C(=CC3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations