Geometry & MOs

Info

ID:	42706
PubChem CID:	8149890
Reduced:	OSN3C22H28 (1)
Stoich.:	ABC3D22E28 (1)
Weight, g/mol:	381.187484
ΔH_f, kcal/mol:	-5.99
Dipole, Da:	7.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831650
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1R)-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)[NH2+]CCCC4=CC=CC=C4

DOS

IR

Vibrations