Geometry & MOs

Info

ID:	445852
PubChem CID:	135269796
Reduced:	FSO4N6C24H27 (1)
Stoich.:	ABC4D6E24F27 (1)
Weight, g/mol:	234.079313
ΔH_f, kcal/mol:	-79.74
Dipole, Da:	5.94
IP(EA), eV:	-9.1(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-cyanophenyl)methyl]phenyl] cyanate

Drug info:

PubChemData

Smile

CC(CCO)S(=O)(=O)C1=C(C=C(C=C1)C2=CN=C(C(=N2)C3=NN=C(O3)C4CC=C(C=C4)CNC)N)F

DOS

IR

Vibrations