Geometry & MOs

Info

ID:	233614
PubChem CID:	91146100
Reduced:	ClSO3N5H18C19 (1)
Stoich.:	ABC3D5E18F19 (1)
Weight, g/mol:	209.084064
ΔH_f, kcal/mol:	-46.35
Dipole, Da:	4.07
IP(EA), eV:	-9.43(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-ethynylphenoxy)-3H-azepine

Drug info:

PubChemData

Smile

CN1C=CC(=N1)C(=O)N[C@H]2CCN(C2)C3=C(C=CC=C3Cl)C=C4C(=O)NC(=O)S4

DOS

IR

Vibrations