Geometry & MOs

Info

ID:	132623
PubChem CID:	51387845
Reduced:	O2S2N5C25H39 (1)
Stoich.:	A2B2C5D25E39 (1)
Weight, g/mol:	520.05081
ΔH_f, kcal/mol:	-85.92
Dipole, Da:	4.99
IP(EA), eV:	-8.45(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]-3-oxo-3-phenylpropanamide

Drug info:

PubChemData

Smile

CC1CCCCC1N2C(=O)C3CCCCC3N4C2=NN=C4SCC(=O)NC5CCCCC5SC

DOS

IR

Vibrations