Geometry & MOs

Info

ID:	41398
PubChem CID:	8145811
Reduced:	ClO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	351.194677
ΔH_f, kcal/mol:	-10.06
Dipole, Da:	6.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803503
Charge, e:	0

Chem-info

IUPAC name:

N'-[(Z)-1-phenylbutan-2-ylideneamino]-N-(2-phenylethyl)propanediamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations