Geometry & MOs

Info

ID:	42303
PubChem CID:	8149414
Reduced:	OSN3C15H22 (1)
Stoich.:	ABC3D15E22 (1)
Weight, g/mol:	291.140533
ΔH_f, kcal/mol:	-24.52
Dipole, Da:	6.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830514
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1S)-1-(ethylamino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[NH2+][C@@H](C)C1=NC2=C(C3=C(S2)C[C@H](CC3)C)C(=O)N1

DOS

IR

Vibrations