Geometry & MOs

Info

ID:	125845
PubChem CID:	50941294
Reduced:	ClN2O2H9C14 (1)
Stoich.:	AB2C2D9E14 (1)
Weight, g/mol:	180.126263
ΔH_f, kcal/mol:	-10.47
Dipole, Da:	2.53
IP(EA), eV:	-9.68(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR)-5-but-3-enyl-3a,4,6,7-tetrahydro-3H-[1,2]oxazolo[4,3-c]pyridine

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC2=C3C=NC=CC3=C(N=C21)Cl

DOS

IR

Vibrations