Geometry & MOs

Info

ID:	180509
PubChem CID:	76647012
Reduced:	FSO2N4C17H22 (1)
Stoich.:	ABC2D4E17F22 (1)
Weight, g/mol:	503.187678
ΔH_f, kcal/mol:	-104.22
Dipole, Da:	1.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.997824
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl]cyclohexyl]-4-(hydroxymethyl)-1H-pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

C1CC(CCC1N)N2C(=O)C3C=C(C=NC3=[N+](C2=O)C4CCSC4)F

DOS

IR

Vibrations