Geometry & MOs

Info

ID:	135629
PubChem CID:	51906134
Reduced:	ON4C23H35 (1)
Stoich.:	AB4C23D35 (1)
Weight, g/mol:	404.190493
ΔH_f, kcal/mol:	21.58
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752951
Charge, e:	1

Chem-info

IUPAC name:

[2-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2C=CC=N2)CN3CC[NH+]([C@@H](C3)CCO)C4CCCCC4

DOS

IR

Vibrations