Geometry & MOs

Info

ID:

192457

PubChem CID:

78271326

Reduced:

ClSN3O4C25H31 (1)

Stoich.:

ABC3D4E25F31 (1)

Weight, g/mol:

501.156971

ΔHf, kcal/mol:

-153.04

Dipole, Da:

5.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757005

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxymethyl]-5-methyl-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations