Geometry & MOs

Info

ID:	326721
PubChem CID:	126688087
Reduced:	ClSN5O6H14C18 (1)
Stoich.:	ABC5D6E14F18 (1)
Weight, g/mol:	354.98177
ΔH_f, kcal/mol:	-60.76
Dipole, Da:	5.13
IP(EA), eV:	-9.35(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-iodo-6-methyl-1,3,5-triazine-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C#CC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@]5([C@@H](C5OS(=O)(=O)N)O4)O)O)Cl

DOS

IR

Vibrations