Geometry & MOs

Info

ID:	43950
PubChem CID:	10322324
Reduced:	ClSN2O4C23H31 (1)
Stoich.:	ABC2D4E23F31 (1)
Weight, g/mol:	466.07529
ΔH_f, kcal/mol:	-163.02
Dipole, Da:	4.64
IP(EA), eV:	-9.81(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(4-bromobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

Drug info:

PubChemData

Smile

CC(CC(CCCCNS(=O)(=O)C1=CC=C(C=C1)Cl)CCCC2=CN=CC=C2)C(=O)O

DOS

IR

Vibrations