Geometry & MOs

Info

ID:	187922
PubChem CID:	77643579
Reduced:	ClO2N6C12H14 (1)
Stoich.:	AB2C6D12E14 (1)
Weight, g/mol:	519.194026
ΔH_f, kcal/mol:	39.76
Dipole, Da:	1.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.950301
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-(2,3-dihydroxypropoxy)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone

Drug info:

PubChemData

Smile

C1=CN=[N+](N=C1)N(C2=C(C=CC(=C2)Cl)OCCN)C(=O)N

DOS

IR

Vibrations