Geometry & MOs

Info

ID:	138014
PubChem CID:	52299822
Reduced:	O2N3C23H32 (1)
Stoich.:	A2B3C23D32 (1)
Weight, g/mol:	378.122059
ΔH_f, kcal/mol:	-20.69
Dipole, Da:	3.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752173
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenoxy]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1OCC(=O)NCC2=CC=C(C=C2)CN3CC[NH+](CC3)C

DOS

IR

Vibrations