Geometry & MOs

Info

ID:	192847
PubChem CID:	78319272
Reduced:	S2O4N5C23H25 (1)
Stoich.:	A2B4C5D23E25 (1)
Weight, g/mol:	362.070116
ΔH_f, kcal/mol:	-89.62
Dipole, Da:	5.47
IP(EA), eV:	-9.07(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone;dihydrochloride

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)[C@H]2CCCCN2C(=O)C)C3=NC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations