Geometry & MOs

Info

ID:	56493
PubChem CID:	17435904
Reduced:	SN2O3H14C16 (1)
Stoich.:	AB2C3D14E16 (1)
Weight, g/mol:	389.072179
ΔH_f, kcal/mol:	-49.28
Dipole, Da:	0.85
IP(EA), eV:	-8.94(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione

Drug info:

PubChemData

Smile

CCC1=CC2=C(S1)N=CN(C2=O)CC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations