Geometry & MOs

Info

ID:	40281
PubChem CID:	8143868
Reduced:	SO2N3C20H24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	369.151098
ΔH_f, kcal/mol:	-12.59
Dipole, Da:	15.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879830
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)CCC[NH+]2CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3

DOS

IR

Vibrations