Geometry & MOs

Info

ID:	42057
PubChem CID:	8148236
Reduced:	SN3O3C18H25 (1)
Stoich.:	AB3C3D18E25 (1)
Weight, g/mol:	357.131112
ΔH_f, kcal/mol:	-131.28
Dipole, Da:	3.0
IP(EA), eV:	-8.54(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1R)-1-(4-fluoroanilino)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)NCCCC(=O)OC

DOS

IR

Vibrations