Geometry & MOs

Info

ID:	426579
PubChem CID:	135150583
Reduced:	ClFSO3N5C17H17 (1)
Stoich.:	ABCD3E5F17G17 (1)
Weight, g/mol:	391.111439
ΔH_f, kcal/mol:	-44.46
Dipole, Da:	7.99
IP(EA), eV:	-9.55(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,6S,7R)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

C1C[C@H]2[C@H]3CN(C[C@H]3[C@@H]1N2S(=O)(=O)C4=C(C(=CC=C4)Cl)F)C(=O)C5=NNN=C5

DOS

IR

Vibrations