Geometry & MOs

Info

ID:	172616
PubChem CID:	75530521
Reduced:	ClNSC3F3H6 (1)
Stoich.:	ABCD3E3F6 (1)
Weight, g/mol:	174.173213
ΔH_f, kcal/mol:	-136.55
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750026
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-yl)-N-methylethanamine;hydrate

Drug info:

PubChemData

Smile

C(CSC(F)(F)F)N.[Cl-]

DOS

IR

Vibrations