Geometry & MOs

Info

ID:	180508
PubChem CID:	76647006
Reduced:	ClFSO3N4C26H29 (1)
Stoich.:	ABCD3E4F26G29 (1)
Weight, g/mol:	365.14475
ΔH_f, kcal/mol:	-141.73
Dipole, Da:	4.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.997858
Charge, e:	1

Chem-info

IUPAC name:

3-(4-aminocyclohexyl)-6-fluoro-1-(thiolan-3-yl)-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1CC(CCC1NC(=O)CC2=CC=C(C=C2)Cl)N3C(=O)C4C=C(C=NC4=[N+](C3=O)C5CCSCC5)F

DOS

IR

Vibrations