Geometry & MOs

Info

ID:	42086
PubChem CID:	8149163
Reduced:	BrN3O5H10C12 (1)
Stoich.:	AB3C5D10E12 (1)
Weight, g/mol:	387.026682
ΔH_f, kcal/mol:	-65.24
Dipole, Da:	9.05
IP(EA), eV:	-9.3(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-(4-chloroanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)COC2=C(C(=O)NC=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations