Geometry & MOs

Info

ID:	177347
PubChem CID:	76171776
Reduced:	ClSN2O5H13C16 (1)
Stoich.:	ABC2D5E13F16 (1)
Weight, g/mol:	365.094646
ΔH_f, kcal/mol:	-136.74
Dipole, Da:	7.11
IP(EA), eV:	-9.39(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-azidobut-1-ynyl)phenyl]-4-hydroxy-6-oxo-4,5,7,7a-tetrahydro-3aH-thieno[2,3-b]pyridine-5-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=C(SC3C2C(C(C(=O)N3)C#N)O)Cl)OCC(=O)O

DOS

IR

Vibrations