Geometry & MOs

Info

ID:	174645
PubChem CID:	75800430
Reduced:	FON3C19H25 (1)
Stoich.:	ABC3D19E25 (1)
Weight, g/mol:	367.204648
ΔH_f, kcal/mol:	0.22
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.014979
Charge, e:	1

Chem-info

IUPAC name:

[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]azanium

Drug info:

PubChemData

Smile

COCC1=CC=C(C=C1)C[NH2+]CC2CNNC2C3=CC=C(C=C3)F

DOS

IR

Vibrations