Geometry & MOs

Info

ID:	148025
PubChem CID:	53787687
Reduced:	BrSN2O2C16H21 (1)
Stoich.:	ABC2D2E16F21 (1)
Weight, g/mol:	307.108267
ΔH_f, kcal/mol:	-57.68
Dipole, Da:	4.4
IP(EA), eV:	-9.5(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(2-methylphenyl)ethenyl]-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-7-carboxylic acid

Drug info:

PubChemData

Smile

CC(=NS(=O)(=O)C=CC1=CC(=C(C=C1)C2CCCCC2)Br)N

DOS

IR

Vibrations