Geometry & MOs

Info

ID:	49021
PubChem CID:	11528623
Reduced:	O2N3C11H11 (1)
Stoich.:	A2B3C11D11 (1)
Weight, g/mol:	217.090292
ΔH_f, kcal/mol:	-27.39
Dipole, Da:	5.73
IP(EA), eV:	-8.99(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2C=CC(=NC2=O)N

DOS

IR

Vibrations