Geometry & MOs

Info

ID:	137557
PubChem CID:	52228040
Reduced:	SO2N4H17C21 (1)
Stoich.:	AB2C4D17E21 (1)
Weight, g/mol:	389.107222
ΔH_f, kcal/mol:	71.57
Dipole, Da:	3.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.964032
Charge, e:	-1

Chem-info

IUPAC name:

2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-pyridin-4-ylpyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NC(=C(O2)C)CSC3=NC(=CC(=N3)[O-])C4=CN=CC=C4

DOS

IR

Vibrations