Geometry & MOs

Info

ID:	45980
PubChem CID:	10519987
Reduced:	ClSO2N3C14H14 (1)
Stoich.:	ABC2D3E14F14 (1)
Weight, g/mol:	323.118925
ΔH_f, kcal/mol:	8.98
Dipole, Da:	5.8
IP(EA), eV:	-8.71(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3S,4R)-7-benzyl-3-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane-2-carbonitrile

Drug info:

PubChemData

Smile

C1CC1C(=O)OCCN2C(=S)N=C(N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations