Geometry & MOs

Info

ID:	128107
PubChem CID:	51031505
Reduced:	NCl2O5H17C21 (1)
Stoich.:	AB2C5D17E21 (1)
Weight, g/mol:	244.055801
ΔH_f, kcal/mol:	-185.69
Dipole, Da:	2.67
IP(EA), eV:	-9.09(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(5-methylthiophen-2-yl)-2-phenylprop-2-enoic acid

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)OCCC1=C(C2=C(C=CC(=C2)Cl)NC1=O)C3=CC=CC=C3Cl

DOS

IR

Vibrations