Geometry & MOs

Info

ID:	42787
PubChem CID:	8150002
Reduced:	FOSN3C21H25 (1)
Stoich.:	ABCD3E21F25 (1)
Weight, g/mol:	385.162412
ΔH_f, kcal/mol:	-45.41
Dipole, Da:	7.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.839301
Charge, e:	0

Chem-info

IUPAC name:

(7S)-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)[NH2+]CCC4=CC=C(C=C4)F

DOS

IR

Vibrations