Geometry & MOs

Info

ID:	205347
PubChem CID:	80091057
Reduced:	BrClN2O3C13H16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	294.059362
ΔH_f, kcal/mol:	-133.87
Dipole, Da:	4.13
IP(EA), eV:	-9.0(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(CCC(=O)O)NC(=O)NC1=CC(=C(C=C1)Cl)Br

DOS

IR

Vibrations