Geometry & MOs

Info

ID:

435124

PubChem CID:

135181300

Reduced:

N3H50C80 (2)

Stoich.:

A3B50C80 (2)

Weight, g/mol:

667.059023

ΔHf, kcal/mol:

729.3

Dipole, Da:

3.19

IP(EA), eV:

 -8.06(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2,2-trifluoroethyl 3-[[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]azetidine-1-sulfonate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=C(C4=CC=CC=C42)C(=CC=C3)N(C5=CC=C(C=C5)C6=CC7=C(C=C6)N(C8=CC=CC=C87)C9=CC=CC(=C9)C1=CC=C(C=C1)C1(C2=C(C3=CC=CC=C31)C(=CC=C2)N(C1=CC=C(C=C1)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC=CC=C1)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3)C1=CC=CC=C1)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3)C1=CC=CC=C1

DOS

IR

Vibrations