Geometry & MOs

Info

ID:	343602
PubChem CID:	127266778
Reduced:	OSF3N3C11H16 (1)
Stoich.:	ABC3D3E11F16 (1)
Weight, g/mol:	275.109233
ΔH_f, kcal/mol:	-184.82
Dipole, Da:	2.34
IP(EA), eV:	-9.55(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methyl-2H-indazol-5-yl)-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NCC1=NC=CS1)NCC(F)(F)F

DOS

IR

Vibrations