Geometry & MOs

Info

ID:	129984
PubChem CID:	51074474
Reduced:	NO3C21H21 (1)
Stoich.:	AB3C21D21 (1)
Weight, g/mol:	267.046633
ΔH_f, kcal/mol:	-64.02
Dipole, Da:	3.7
IP(EA), eV:	-9.19(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1COCCC1C(=O)NC(C2=CC=CC=C2)C3=CC4=CC=CC=C4O3

DOS

IR

Vibrations