Geometry & MOs

Info

ID:	32998
PubChem CID:	7850022
Reduced:	NO3C22H25 (1)
Stoich.:	AB3C22D25 (1)
Weight, g/mol:	366.103814
ΔH_f, kcal/mol:	-104.1
Dipole, Da:	3.45
IP(EA), eV:	-8.64(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1/C=C/C(=O)O[C@H](C)C(=O)NC2=C(C=C(C=C2C)C)C

DOS

IR

Vibrations