Geometry & MOs

Info

ID:	88709
PubChem CID:	49956204
Reduced:	NCl2O2C16H18 (1)
Stoich.:	AB2C2D16E18 (1)
Weight, g/mol:	313.114137
ΔH_f, kcal/mol:	-19.68
Dipole, Da:	5.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750027
Charge, e:	-1

Chem-info

IUPAC name:

N-cycloheptyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide;chloride

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OCC2=CC=C(C=C2)Cl)CNCCO.[Cl-]

DOS

IR

Vibrations