Geometry & MOs

Info

ID:	186717
PubChem CID:	77472214
Reduced:	O4N5C25H27 (1)
Stoich.:	A4B5C25D27 (1)
Weight, g/mol:	612.312075
ΔH_f, kcal/mol:	-43.32
Dipole, Da:	6.98
IP(EA), eV:	-9.48(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1-benzothiophen-2-ylmethyl)-2-[3,4-dibutoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCC(=O)NCCO)C#N

DOS

IR

Vibrations