Geometry & MOs

Info

ID:	37789
PubChem CID:	8024400
Reduced:	ClOSN3C19H23 (1)
Stoich.:	ABCD3E19F23 (1)
Weight, g/mol:	333.078327
ΔH_f, kcal/mol:	45.28
Dipole, Da:	17.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.039900
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methyl-1,2-oxazole-5-carboxylate

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)NC(=O)C2=CC=C(C=C2)CSC3=CC=C(C=C3)Cl

DOS

IR

Vibrations