Geometry & MOs

Info

ID:	81814
PubChem CID:	49855200
Reduced:	SN4O5H22C23 (1)
Stoich.:	AB4C5D22E23 (1)
Weight, g/mol:	424.145678
ΔH_f, kcal/mol:	-73.48
Dipole, Da:	5.14
IP(EA), eV:	-9.01(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(cyanomethyl)-3-(4-cyanophenoxy)propyl]sulfanyl-2-methylphenoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC1=NN=C(O1)C2=CC(=CC=C2)OC3=CC(=CC(=C3)C(=O)NC4=NC=CS4)O[C@H](C)COC

DOS

IR

Vibrations