Geometry & MOs

Info

ID:	42673
PubChem CID:	8149853
Reduced:	OSN3C18H27 (1)
Stoich.:	ABC3D18E27 (1)
Weight, g/mol:	334.195309
ΔH_f, kcal/mol:	-53.1
Dipole, Da:	0.55
IP(EA), eV:	-8.66(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-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

CCC(CC)N[C@@H](C)C1=NC2=C(C3=C(S2)C[C@H](CC3)C)C(=O)N1

DOS

IR

Vibrations