Geometry & MOs

Info

ID:	130116
PubChem CID:	51074963
Reduced:	SN2O5C14H16 (1)
Stoich.:	AB2C5D14E16 (1)
Weight, g/mol:	338.121275
ΔH_f, kcal/mol:	-124.57
Dipole, Da:	3.59
IP(EA), eV:	-8.97(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzenesulfonamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)S(=O)(=O)NC(C)C2=CC3=C(C=C2)OCO3

DOS

IR

Vibrations