Geometry & MOs

Info

ID:

165581

PubChem CID:

74570466

Reduced:

NS2O4C12H16 (1)

Stoich.:

AB2C4D12E16 (1)

Weight, g/mol:

223.041548

ΔHf, kcal/mol:

-142.52

Dipole, Da:

4.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755081

Charge, e:

 0

Chem-info

IUPAC name:

2-(thieno[2,3-d]pyrimidin-4-ylazaniumyl)propanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)S(=O)(=O)N2CCCC(C2)C(=O)[O-]

DOS

IR

Vibrations