Geometry & MOs

Info

ID:	397542
PubChem CID:	135030366
Reduced:	O3Cl6C12H14 (1)
Stoich.:	A3B6C12D14 (1)
Weight, g/mol:	271.076392
ΔH_f, kcal/mol:	-152.57
Dipole, Da:	4.72
IP(EA), eV:	-10.12(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-chloro-5,6,8,13a-tetrahydroisoquinolino[1,2-b][1,3]benzoxazine

Drug info:

PubChemData

Smile

C[C@]12[C@@H](CC[C@H]3[C@@H]1O3)C[C@@H](O[C@]2(C(Cl)(Cl)Cl)O)C(Cl)(Cl)Cl

DOS

IR

Vibrations