Geometry & MOs

Info

ID:	34214
PubChem CID:	7890327
Reduced:	FN3O4H10C13 (1)
Stoich.:	AB3C4D10E13 (1)
Weight, g/mol:	416.117271
ΔH_f, kcal/mol:	-90.65
Dipole, Da:	4.35
IP(EA), eV:	-9.3(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] butanoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC(=O)CN2C=C(C=CC2=O)[N+](=O)[O-])F

DOS

IR

Vibrations