Geometry & MOs

Info

ID:	42730
PubChem CID:	8149924
Reduced:	OS2N3C20H24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	385.128255
ΔH_f, kcal/mol:	27.54
Dipole, Da:	14.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914188
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[2-(cyclohexen-1-yl)ethylamino]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+]CCC4=CCCCC4

DOS

IR

Vibrations