Geometry & MOs

Info

ID:

165437

PubChem CID:

74548595

Reduced:

ClOSN5H13C14 (1)

Stoich.:

ABCD5E13F14 (1)

Weight, g/mol:

495.044927

ΔHf, kcal/mol:

98.21

Dipole, Da:

5.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.100783

Charge, e:

 1

Chem-info

IUPAC name:

7-chloro-2-[(7-chloro-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one

Drug info:

PubChemData

Smile

C=CCN1C=NN=C1SCC2=CC(=O)[NH+]3C=C(C=CC3=N2)Cl

DOS

IR

Vibrations