Geometry & MOs

Info

ID:	42785
PubChem CID:	8149999
Reduced:	FOSN3C21H24 (1)
Stoich.:	ABCD3E21F24 (1)
Weight, g/mol:	385.162412
ΔH_f, kcal/mol:	-59.56
Dipole, Da:	1.5
IP(EA), eV:	-8.64(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1S)-1-[2-(4-fluorophenyl)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)NCCC4=CC=C(C=C4)F

DOS

IR

Vibrations