Geometry & MOs

Info

ID:

165435

PubChem CID:

74548593

Reduced:

FSCl2O2N4H22C23 (1)

Stoich.:

ABC2D2E4F22G23 (1)

Weight, g/mol:

506.074631

ΔHf, kcal/mol:

-57.79

Dipole, Da:

5.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754482

Charge, e:

 0

Chem-info

IUPAC name:

3-(3-chloro-4-fluorophenyl)-2-[(7-chloro-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one

Drug info:

PubChemData

Smile

C1CC2NC(CC(=O)[NH+]2CC1Cl)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=C(C=C5)F)Cl

DOS

IR

Vibrations