Geometry & MOs

Info

ID:	85923
PubChem CID:	49880263
Reduced:	ClO2N3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	398.073001
ΔH_f, kcal/mol:	-21.85
Dipole, Da:	1.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750129
Charge, e:	-1

Chem-info

IUPAC name:

4-[[5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol;chloride

Drug info:

PubChemData

Smile

CCC1=C2C(=CC=C1)C(=C(C=N2)C(=O)OCC)N3CCN(CC3)C.[Cl-]

DOS

IR

Vibrations