Geometry & MOs

Info

ID:	124271
PubChem CID:	50876754
Reduced:	BrClSN2O2C12H12 (1)
Stoich.:	ABCD2E2F12G12 (1)
Weight, g/mol:	263.115758
ΔH_f, kcal/mol:	-43.44
Dipole, Da:	5.83
IP(EA), eV:	-9.29(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-4-[1-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CCC1=NC=CN1S(=O)(=O)C2=C(C=C(C(=C2)Cl)C)Br

DOS

IR

Vibrations