Geometry & MOs

Info

ID:	401060
PubChem CID:	135049945
Reduced:	BrN3O8H16C23 (1)
Stoich.:	AB3C8D16E23 (1)
Weight, g/mol:	388.101431
ΔH_f, kcal/mol:	-78.33
Dipole, Da:	7.02
IP(EA), eV:	-10.12(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(2-methylsulfonyloxyethyl)-4-phenylhept-6-ynyl] methanesulfonate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C(=O)OCC(=O)C2=CC=C(C=C2)Br)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations