Geometry & MOs

Info

ID:	412494
PubChem CID:	135085389
Reduced:	NOB2C17H18 (1)
Stoich.:	ABC2D17E18 (1)
Weight, g/mol:	389.86137
ΔH_f, kcal/mol:	36.15
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756172
Charge, e:	0

Chem-info

IUPAC name:

[iodo(phenyl)-lambda3-iodanyl] acetate

Drug info:

PubChemData

Smile

[B-]N1[B]OC([C@@H]1C(C)C)(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations