Geometry & MOs

Info

ID:	42198
PubChem CID:	8149297
Reduced:	SO2N4H22C23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	320.179659
ΔH_f, kcal/mol:	-22.2
Dipole, Da:	3.87
IP(EA), eV:	-8.57(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CNC4=CC(=CC=C4)NC(=O)C)C

DOS

IR

Vibrations