Geometry & MOs

Info

ID:

42183

PubChem CID:

8149280

Reduced:

O2S2N4C19H23 (1)

Stoich.:

A2B2C4D19E23 (1)

Weight, g/mol:

402.118418

ΔHf, kcal/mol:

-26.05

Dipole, Da:

19.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.925434

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S)-1-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH2+]CCCN4CCCC4=O

DOS

IR

Vibrations