Geometry & MOs

Info

ID:	180510
PubChem CID:	76647013
Reduced:	FSO4N6C23H28 (1)
Stoich.:	ABC4D6E23F28 (1)
Weight, g/mol:	538.24139
ΔH_f, kcal/mol:	-150.95
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.999180
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]naphthalene-1-carboxamide

Drug info:

PubChemData

Smile

C1CC(CCC1NC(=O)C2=C(C=NN2)CO)N3C(=O)C4C=C(C=NC4=[N+](C3=O)C5CCSCC5)F

DOS

IR

Vibrations