Geometry & MOs

Info

ID:	177346
PubChem CID:	76171775
Reduced:	BrNSO4H8C14 (1)
Stoich.:	ABCD4E8F14 (1)
Weight, g/mol:	380.02337
ΔH_f, kcal/mol:	-89.87
Dipole, Da:	3.69
IP(EA), eV:	-9.56(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-chloro-5-cyano-4-hydroxy-6-oxo-4,5,7,7a-tetrahydro-3aH-thieno[2,3-b]pyridin-3-yl)phenoxy]acetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CSC3=NC(=O)C(=C(C23)O)C(=O)O)Br

DOS

IR

Vibrations