Geometry & MOs

Info

ID:	229669
PubChem CID:	87568377
Reduced:	SN3O3F6H19C25 (1)
Stoich.:	AB3C3D6E19F25 (1)
Weight, g/mol:	473.185175
ΔH_f, kcal/mol:	-292.84
Dipole, Da:	6.42
IP(EA), eV:	-9.79(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(C3=CC(=C(C=C3)C4=NC(=O)ON4)C5CC5)OCC(F)(F)F

DOS

IR

Vibrations