Geometry & MOs

Info

ID:	42526
PubChem CID:	8149662
Reduced:	OSN3C23H29 (1)
Stoich.:	ABC3D23E29 (1)
Weight, g/mol:	395.203134
ΔH_f, kcal/mol:	-23.58
Dipole, Da:	3.0
IP(EA), eV:	-8.55(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1S)-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)N[C@@H](C)CCC4=CC=CC=C4

DOS

IR

Vibrations