Geometry & MOs

Info

ID:	42728
PubChem CID:	8149922
Reduced:	OSN3C21H30 (1)
Stoich.:	ABC3D21E30 (1)
Weight, g/mol:	371.203134
ΔH_f, kcal/mol:	-26.88
Dipole, Da:	7.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.843994
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH2+]CCC4=CCCCC4

DOS

IR

Vibrations