Geometry & MOs

Info

ID:	136162
PubChem CID:	51988820
Reduced:	ClFNO2C22H22 (1)
Stoich.:	ABCD2E22F22 (1)
Weight, g/mol:	411.123736
ΔH_f, kcal/mol:	-43.41
Dipole, Da:	1.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.134162
Charge, e:	0

Chem-info

IUPAC name:

4-[[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OCC2=CC(=CC=C2)Cl)C[NH2+]CC3=CC=C(C=C3)F

DOS

IR

Vibrations