Geometry & MOs

Info

ID:	404215
PubChem CID:	135065484
Reduced:	O3C16H16 (2)
Stoich.:	A3B16C16 (2)
Weight, g/mol:	297.115364
ΔH_f, kcal/mol:	-134.2
Dipole, Da:	2.61
IP(EA), eV:	-9.29(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R)-6-(2-phenylethynyl)-5,6-dihydrobenzo[b][1,4]benzoxazepine

Drug info:

PubChemData

Smile

CCOC(=O)C#C[C@H]1[C@H]2[C@@H]([C@H](O1)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OC(O2)(C)C

DOS

IR

Vibrations