Geometry & MOs

Info

ID:	180511
PubChem CID:	76647014
Reduced:	FSO3N4C29H35 (1)
Stoich.:	ABC3D4E29F35 (1)
Weight, g/mol:	589.195466
ΔH_f, kcal/mol:	-161.26
Dipole, Da:	6.69
IP(EA), eV:	-8.48(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl]cyclohexyl]acetamide

Drug info:

PubChemData

Smile

C1CC(CCC1NC(=O)C2=CC=CC3=CC=CC=C32)N4C(=O)C5CC(CNC5N(C4=O)C6CCSCC6)F

DOS

IR

Vibrations