Geometry & MOs

Info

ID:	371941
PubChem CID:	131281801
Reduced:	FIN2O2C10H12 (1)
Stoich.:	ABC2D2E10F12 (1)
Weight, g/mol:	219.053158
ΔH_f, kcal/mol:	-89.18
Dipole, Da:	2.94
IP(EA), eV:	-9.98(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-cyano-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C(C1=C(C=CN=C1F)I)N)C(=O)O

DOS

IR

Vibrations