Geometry & MOs

Info

ID:	169527
PubChem CID:	75117554
Reduced:	BrN2O4C19H23 (1)
Stoich.:	AB2C4D19E23 (1)
Weight, g/mol:	314.150467
ΔH_f, kcal/mol:	-143.39
Dipole, Da:	3.25
IP(EA), eV:	-9.23(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-(aziridin-1-ylmethyl)-1,3-dimethyl-5-(2-methylbenzoyl)-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C(C2=CN(C3=C2C=CC(=C3)Br)CC(=O)O)C(=O)O)C

DOS

IR

Vibrations