Geometry & MOs

Info

ID:	37732
PubChem CID:	8023796
Reduced:	O6C21H22 (1)
Stoich.:	A6B21C22 (1)
Weight, g/mol:	306.164009
ΔH_f, kcal/mol:	-186.24
Dipole, Da:	9.09
IP(EA), eV:	-8.93(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(1R)-1-(azepan-1-ium-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C(=O)COC(=O)/C=C/C2=C(C=C(C=C2)OC)OC

DOS

IR

Vibrations