Geometry & MOs

Info

ID:	15020
PubChem CID:	427349
Reduced:	FS2O4N5H14C19 (1)
Stoich.:	AB2C4D5E14F19 (1)
Weight, g/mol:	459.047124
ΔH_f, kcal/mol:	-69.0
Dipole, Da:	7.29
IP(EA), eV:	-9.59(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[(6-oxo-3,5-dihydropurin-2-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)F)CSC3=NC(=O)C4C(=NC=N4)N3

DOS

IR

Vibrations