Geometry & MOs

Info

ID:	276357
PubChem CID:	103822381
Reduced:	BrClNO3C14H17 (1)
Stoich.:	ABCD3E14F17 (1)
Weight, g/mol:	254.116761
ΔH_f, kcal/mol:	-146.8
Dipole, Da:	2.75
IP(EA), eV:	-9.68(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(C=CC(=C1)Cl)Br

DOS

IR

Vibrations