Geometry & MOs

Info

ID:	85812
PubChem CID:	49879472
Reduced:	N2O6H28C29 (1)
Stoich.:	A2B6C28D29 (1)
Weight, g/mol:	390.067915
ΔH_f, kcal/mol:	-151.13
Dipole, Da:	8.33
IP(EA), eV:	-8.13(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-ethylsulfonyl-2-[(6-phenylpyrimidin-4-yl)amino]phenol;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3CN4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5)O)OC

DOS

IR

Vibrations