Geometry & MOs

Info

ID:	133795
PubChem CID:	51589828
Reduced:	F2N3O3C28H28 (1)
Stoich.:	A2B3C3D28E28 (1)
Weight, g/mol:	349.223966
ΔH_f, kcal/mol:	-117.89
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757075
Charge, e:	1

Chem-info

IUPAC name:

[(1S,2S)-2-[[(1E)-1-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]amino]cyclohexyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F

DOS

IR

Vibrations