Geometry & MOs

Info

ID:	42523
PubChem CID:	8149659
Reduced:	OSN3C23H30 (1)
Stoich.:	ABC3D23E30 (1)
Weight, g/mol:	395.203134
ΔH_f, kcal/mol:	-7.74
Dipole, Da:	6.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818334
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1R)-1-[[(2S)-4-phenylbutan-2-yl]amino]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+][C@@H](C)CCC4=CC=CC=C4

DOS

IR

Vibrations