Geometry & MOs

Info

ID:	143897
PubChem CID:	53277397
Reduced:	SO3N4H17C19 (1)
Stoich.:	AB3C4D17E19 (1)
Weight, g/mol:	311.152144
ΔH_f, kcal/mol:	28.72
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.858752
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(2-ethoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)C1=NC(=C(C=C1)C#N)SCC(=O)C2=[N+](NOC2=O)C3=CC=CC=C3

DOS

IR

Vibrations