Geometry & MOs

Info

ID:	36926
PubChem CID:	8014893
Reduced:	SN2O3C21H22 (1)
Stoich.:	AB2C3D21E22 (1)
Weight, g/mol:	312.099774
ΔH_f, kcal/mol:	-75.9
Dipole, Da:	7.75
IP(EA), eV:	-8.91(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethylbenzoate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(=O)OCC(=O)NC2=C(C3=C(S2)C[C@@H](CC3)C)C#N

DOS

IR

Vibrations