Geometry & MOs

Info

ID:	42609
PubChem CID:	8149767
Reduced:	NF2O3H15C23 (1)
Stoich.:	AB2C3D15E23 (1)
Weight, g/mol:	405.01726
ΔH_f, kcal/mol:	-106.08
Dipole, Da:	6.19
IP(EA), eV:	-9.43(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=N/C(=C\C4=CC=CC=C4OC(F)F)/C(=O)O3

DOS

IR

Vibrations