Geometry & MOs

Info

ID:	406183
PubChem CID:	135076822
Reduced:	BClF3H4C8 (1)
Stoich.:	ABC3D4E8 (1)
Weight, g/mol:	634.174928
ΔH_f, kcal/mol:	-150.55
Dipole, Da:	13.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.974977
Charge, e:	0

Chem-info

IUPAC name:

[2-[benzyl-[(Z)-2-(1-benzylindol-7-yl)-4-methoxybut-2-enoyl]amino]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

[B-](C#CC1=CC=C(C=C1)Cl)(F)(F)F

DOS

IR

Vibrations