Geometry & MOs

Info

ID:	143589
PubChem CID:	53231171
Reduced:	F3N3O7C14H16 (1)
Stoich.:	A3B3C7D14E16 (1)
Weight, g/mol:	449.212157
ΔH_f, kcal/mol:	-409.19
Dipole, Da:	6.88
IP(EA), eV:	-10.89(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(6-chlorohexoxy)phenyl]methanone

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=CN=N2)C(F)(F)F)OC(=O)C)OC(=O)C

DOS

IR

Vibrations