Geometry & MOs

Info

ID:	293577
PubChem CID:	117393790
Reduced:	O2N4H12C13 (1)
Stoich.:	A2B4C12D13 (1)
Weight, g/mol:	256.040545
ΔH_f, kcal/mol:	10.8
Dipole, Da:	3.06
IP(EA), eV:	-8.56(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-one

Drug info:

PubChemData

Smile

C1CN(C=N1)C2=CC=C(C=C2)C3=NNC(=C3)C(=O)O

DOS

IR

Vibrations