Geometry & MOs

Info

ID:

42676

PubChem CID:

8149856

Reduced:

OS2N3C17H22 (1)

Stoich.:

AB2C3D17E22 (1)

Weight, g/mol:

347.112605

ΔHf, kcal/mol:

13.21

Dipole, Da:

14.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.919174

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations