Geometry & MOs

Info

ID:	42671
PubChem CID:	8149847
Reduced:	OS2N3C20H25 (1)
Stoich.:	AB2C3D20E25 (1)
Weight, g/mol:	334.195309
ΔH_f, kcal/mol:	-1.45
Dipole, Da:	4.38
IP(EA), eV:	-8.64(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]-pentan-3-ylazanium

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NC4CCCCCCC4

DOS

IR

Vibrations