Geometry & MOs

Info

ID:	19321
PubChem CID:	561267
Reduced:	BrSN2O3H15C20 (1)
Stoich.:	ABC2D3E15F20 (1)
Weight, g/mol:	441.99868
ΔH_f, kcal/mol:	-32.09
Dipole, Da:	3.97
IP(EA), eV:	-8.67(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

14-bromo-15-phenylmethoxy-5-oxa-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16),12,14-pentaen-9-one

Drug info:

PubChemData

Smile

C1COCC2=NC3=C(C4=C(S3)C(=C(C=C4)Br)OCC5=CC=CC=C5)C(=O)N21

DOS

IR

Vibrations