Geometry & MOs

Info

ID:	225635
PubChem CID:	87219102
Reduced:	ClSN3O4C27H32 (1)
Stoich.:	ABC3D4E27F32 (1)
Weight, g/mol:	408.89745
ΔH_f, kcal/mol:	-126.47
Dipole, Da:	4.58
IP(EA), eV:	-8.96(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene

Drug info:

PubChemData

Smile

CCC[C@@H](C(=O)NC1=NC=C(S1)C2=C(C=C(C=C2)Cl)COC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)O

DOS

IR

Vibrations