Geometry & MOs

Info

ID:	174435
PubChem CID:	75763520
Reduced:	N2F3O5C16H16 (1)
Stoich.:	A2B3C5D16E16 (1)
Weight, g/mol:	430.216438
ΔH_f, kcal/mol:	-290.4
Dipole, Da:	0.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764211
Charge, e:	1

Chem-info

IUPAC name:

N-[1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxopropan-2-yl]-1-phenylmethanesulfonamide

Drug info:

PubChemData

Smile

CN1C(C(C(=O)N(C1=O)C)C(=O)C2=CC=C(C=C2)COCC(F)(F)F)[O-]

DOS

IR

Vibrations