Geometry & MOs

Info

ID:	25102
PubChem CID:	618959
Reduced:	O2N5C20H21 (1)
Stoich.:	A2B5C20D21 (1)
Weight, g/mol:	247.103085
ΔH_f, kcal/mol:	39.77
Dipole, Da:	5.24
IP(EA), eV:	-8.94(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine-2-thiol

Drug info:

PubChemData

Smile

C1COCCN1C(=N)N=C(N)N=C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations