Geometry & MOs

Info

ID:	173498
PubChem CID:	75645097
Reduced:	O2N4C21H25 (1)
Stoich.:	A2B4C21D25 (1)
Weight, g/mol:	291.116724
ΔH_f, kcal/mol:	-27.47
Dipole, Da:	4.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.943013
Charge, e:	-1

Chem-info

IUPAC name:

6-methyl-2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfanyl]pyrimidin-4-olate

Drug info:

PubChemData

Smile

C1CC(C2=CC=CC=C2C1)NC(=O)C[N+]3=C(NC4=CC=CC=C43)NCCO

DOS

IR

Vibrations