Geometry & MOs

Info

ID:	171636
PubChem CID:	75409025
Reduced:	INOH9C10 (2)
Stoich.:	ABCD9E10 (2)
Weight, g/mol:	412.088164
ΔH_f, kcal/mol:	27.61
Dipole, Da:	5.57
IP(EA), eV:	-8.69(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] benzoate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1I)/C=C(/C#N)\C(=O)NC2=CC(=C(C=C2)C)C)I

DOS

IR

Vibrations