Geometry & MOs

Info

ID:	232563
PubChem CID:	87576426
Reduced:	ClO2N5C16H20 (1)
Stoich.:	AB2C5D16E20 (1)
Weight, g/mol:	444.099614
ΔH_f, kcal/mol:	-34.18
Dipole, Da:	5.18
IP(EA), eV:	-8.72(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=CN=C(C(=C1OC)C)CN2C(CC3=C2N=C(N=C3Cl)N)CO

DOS

IR

Vibrations