Geometry & MOs

Info

ID:	41670
PubChem CID:	8146755
Reduced:	BrFSN2O2H14C16 (1)
Stoich.:	ABCD2E2F14G16 (1)
Weight, g/mol:	410.226609
ΔH_f, kcal/mol:	-84.88
Dipole, Da:	2.81
IP(EA), eV:	-9.08(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NC(=O)CSCC(=O)NC2=CC=CC=C2Br)F

DOS

IR

Vibrations