Geometry & MOs

Info

ID:	42245
PubChem CID:	8149350
Reduced:	OSN4C19H23 (1)
Stoich.:	ABC4D19E23 (1)
Weight, g/mol:	354.151433
ΔH_f, kcal/mol:	15.99
Dipole, Da:	7.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830791
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-(pyridin-2-ylmethylamino)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+]CC4=CC=CC=N4

DOS

IR

Vibrations