Geometry & MOs

Info

ID:	173683
PubChem CID:	75668216
Reduced:	FSO2N5C24H33 (1)
Stoich.:	ABC2D5E24F33 (1)
Weight, g/mol:	436.060818
ΔH_f, kcal/mol:	-94.84
Dipole, Da:	1.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835011
Charge, e:	-2

Chem-info

IUPAC name:

4-[[3-(2-chlorophenyl)azanidylsulfonyl-4-methylphenyl]carbamoyl]-6-oxo-1,3-diazinan-2-olate

Drug info:

PubChemData

Smile

CC1(CC2=C(CO1)SC3=[N+](C(=O)N4C(=C23)N=C(N4)C5CCNCC5)CC6CCC(CC6)F)C

DOS

IR

Vibrations