Geometry & MOs

Info

ID:	139963
PubChem CID:	52622340
Reduced:	SN3O3C20H31 (1)
Stoich.:	AB3C3D20E31 (1)
Weight, g/mol:	256.157563
ΔH_f, kcal/mol:	-127.41
Dipole, Da:	5.81
IP(EA), eV:	-8.79(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(2S)-2-cyanopropyl]-N-ethyl-3-(3-methylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(S1)/C=C/C(=O)NCCCN2CCN(CC2)C(=O)OC(C)(C)C

DOS

IR

Vibrations