Geometry & MOs

Info

ID:	144499
PubChem CID:	53378669
Reduced:	ClNSO4C21H24 (1)
Stoich.:	ABCD4E21F24 (1)
Weight, g/mol:	405.141008
ΔH_f, kcal/mol:	-145.04
Dipole, Da:	4.64
IP(EA), eV:	-8.86(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-[(1S)-2-ethoxy-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate

Drug info:

PubChemData

Smile

CCCC(=O)OC1=CC2=C(S1)CCN(C2)[C@@H](C3=CC=CC=C3Cl)C(=O)OCC

DOS

IR

Vibrations