Geometry & MOs

Info

ID:	399092
PubChem CID:	135037703
Reduced:	BrN2O3C13H15 (1)
Stoich.:	AB2C3D13E15 (1)
Weight, g/mol:	274.113984
ΔH_f, kcal/mol:	-119.41
Dipole, Da:	2.83
IP(EA), eV:	-9.69(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-phenylsulfanyl-1H-imidazol-5-yl)hex-2-en-1-ol

Drug info:

PubChemData

Smile

CN1C(=O)[C@H]2CC=C([C@H]([C@H]2C1=O)N3CCCC3=O)Br

DOS

IR

Vibrations