Geometry & MOs

Info

ID:	42708
PubChem CID:	8149895
Reduced:	OSN3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	381.187484
ΔH_f, kcal/mol:	-17.97
Dipole, Da:	2.22
IP(EA), eV:	-8.61(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-(3-phenylpropylamino)ethyl]-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)NCCCC4=CC=CC=C4

DOS

IR

Vibrations