Geometry & MOs

Info

ID:	163800
PubChem CID:	74380418
Reduced:	BrON6C27H33 (1)
Stoich.:	ABC6D27E33 (1)
Weight, g/mol:	512.148044
ΔH_f, kcal/mol:	36.59
Dipole, Da:	5.26
IP(EA), eV:	-8.71(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-benzyl-4-[1-(trifluoromethylsulfonyloxy)pentylidene]oxolan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CCC1=CC=CN2C1=NC=C2C3=NC(=NC=C3Br)NC(C)C4=CC=C(C=C4)C(CNC(C)(C)C)O

DOS

IR

Vibrations