Geometry & MOs

Info

ID:	174469
PubChem CID:	75766850
Reduced:	BrClFNO2C26H29 (1)
Stoich.:	ABCDE2F26G29 (1)
Weight, g/mol:	396.113324
ΔH_f, kcal/mol:	-68.29
Dipole, Da:	1.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.211640
Charge, e:	1

Chem-info

IUPAC name:

[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl-(oxolan-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]C(C)CCC2=CC=CC=C2)Br)OCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations