Geometry & MOs

Info

ID:	85921
PubChem CID:	49880221
Reduced:	ClN4C19H20 (1)
Stoich.:	AB4C19D20 (1)
Weight, g/mol:	366.047929
ΔH_f, kcal/mol:	118.11
Dipole, Da:	3.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750027
Charge, e:	-1

Chem-info

IUPAC name:

ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;chloride

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=CC=C2)C3=NC=NC4=CC=CC=C43.[Cl-]

DOS

IR

Vibrations