Geometry & MOs

Info

ID:

166757

PubChem CID:

74730810

Reduced:

ClN3O3H23C24 (1)

Stoich.:

AB3C3D23E24 (1)

Weight, g/mol:

447.04903

ΔHf, kcal/mol:

-79.19

Dipole, Da:

6.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.132436

Charge, e:

 1

Chem-info

IUPAC name:

2-[(7-bromo-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide

Drug info:

PubChemData

Smile

CCC1=C2C(=CC=C1)C3(C4C(C5[NH+]3CCC5)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)C(=O)N2

DOS

IR

Vibrations