Geometry & MOs

Info

ID:	203063
PubChem CID:	79773272
Reduced:	ClF2N2O3C12H13 (1)
Stoich.:	AB2C2D3E12F13 (1)
Weight, g/mol:	272.079491
ΔH_f, kcal/mol:	-137.06
Dipole, Da:	5.96
IP(EA), eV:	-9.97(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-amino-2,6-difluorophenyl)-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

CCCN(CCCl)C(=O)C1=C(C=CC(=C1F)[N+](=O)[O-])F

DOS

IR

Vibrations