Geometry & MOs

Info

ID:	283985
PubChem CID:	104023670
Reduced:	ClSN3O3C13H14 (1)
Stoich.:	ABC3D3E13F14 (1)
Weight, g/mol:	236.116092
ΔH_f, kcal/mol:	-58.0
Dipole, Da:	8.72
IP(EA), eV:	-8.71(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CN1C=NC(=C1Cl)S(=O)(=O)N2CCCOC3=CC=CC=C32

DOS

IR

Vibrations