Geometry & MOs

Info

ID:	52697
PubChem CID:	12015711
Reduced:	NSO2C10H13 (2)
Stoich.:	ABC2D10E13 (2)
Weight, g/mol:	245.141579
ΔH_f, kcal/mol:	-102.17
Dipole, Da:	3.8
IP(EA), eV:	-8.85(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,10bR)-1-butyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinolin-2-one

Drug info:

PubChemData

Smile

C[C@H](C(/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)C)OC)/C(=C/C(=O)OC)/OC

DOS

IR

Vibrations