Geometry & MOs

Info

ID:	42669
PubChem CID:	8149842
Reduced:	SN3O3C20H30 (1)
Stoich.:	AB3C3D20E30 (1)
Weight, g/mol:	388.15173
ΔH_f, kcal/mol:	-126.42
Dipole, Da:	17.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784362
Charge, e:	1

Chem-info

IUPAC name:

cyclooctyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@H](C)[NH2+]C3CCCCCCC3)C

DOS

IR

Vibrations