Geometry & MOs

Info

ID:	190423
PubChem CID:	78003010
Reduced:	BrNSO3H7C11 (2)
Stoich.:	ABCD3E7F11 (2)
Weight, g/mol:	555.991312
ΔH_f, kcal/mol:	17.17
Dipole, Da:	8.57
IP(EA), eV:	-9.22(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,5-diethoxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Br)CS(=O)(=O)C2C=CC3=NC(=O)C(=CC4=CC(=C(C=C4)O)[N+](=O)[O-])SC3=C2)Br

DOS

IR

Vibrations