Geometry & MOs

Info

ID:	165039
PubChem CID:	74488224
Reduced:	O2F3N4C22H28 (1)
Stoich.:	A2B3C4D22E28 (1)
Weight, g/mol:	368.197417
ΔH_f, kcal/mol:	-144.92
Dipole, Da:	8.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.876862
Charge, e:	1

Chem-info

IUPAC name:

6-hydroxy-4-[(2-prop-2-enoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-4-ium-2-one

Drug info:

PubChemData

Smile

CN(C)C(=O)C1=NN(C2=C1C[NH+](CC2)CC=CC3=CC=CC=C3OC)CCC(F)(F)F

DOS

IR

Vibrations