Geometry & MOs

Info

ID:

166306

PubChem CID:

74667472

Reduced:

BrNO3H11C19 (1)

Stoich.:

ABC3D11E19 (1)

Weight, g/mol:

513.148905

ΔHf, kcal/mol:

-11.53

Dipole, Da:

2.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.334048

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-1,2,3,4a,5,7,8,9,10,10a-decahydropyrimido[4,5-b]quinoline-4,6-dione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=N2)C(=CC3=CC(=CC=C3)Br)C(=O)C(=O)[O-]

DOS

IR

Vibrations