Geometry & MOs

Info

ID:	228265
PubChem CID:	87563776
Reduced:	F2O2N7C29H34 (1)
Stoich.:	A2B2C7D29E34 (1)
Weight, g/mol:	390.038494
ΔH_f, kcal/mol:	-1.21
Dipole, Da:	22.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.434313
Charge, e:	0

Chem-info

IUPAC name:

2-[3-phenylmethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetic acid

Drug info:

PubChemData

Smile

C1CC2CC1CON2C3=NC(=NC4=C3CC[N+](C4)(CCF)CCF)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6

DOS

IR

Vibrations