Geometry & MOs

Info

ID:	43545
PubChem CID:	10321447
Reduced:	SN2O3C26H28 (1)
Stoich.:	AB2C3D26E28 (1)
Weight, g/mol:	448.037391
ΔH_f, kcal/mol:	-76.31
Dipole, Da:	4.96
IP(EA), eV:	-8.76(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(3-cyano-4,6-dithiophen-2-ylpyridin-2-yl)sulfanylmethyl]phenyl]acetic acid

Drug info:

PubChemData

Smile

CCCCN(C1=CC(=CC=C1)SC2=CC=C(C=C2)CC(=O)O)C(=O)NCC3=CC=CC=C3

DOS

IR

Vibrations