Geometry & MOs

Info

ID:

133626

PubChem CID:

51564868

Reduced:

BrN2O5H14C19 (1)

Stoich.:

AB2C5D14E19 (1)

Weight, g/mol:

452.130046

ΔHf, kcal/mol:

-114.75

Dipole, Da:

2.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.976447

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-N-[2-[(2-methyl-5-oxo-6,7,8,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]ethyl]-5-oxo-6,7,8,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br)[O-]

DOS

IR

Vibrations