Geometry & MOs

Info

ID:	62630
PubChem CID:	26732553
Reduced:	Cl2N3O5H11C17 (1)
Stoich.:	A2B3C5D11E17 (1)
Weight, g/mol:	354.098249
ΔH_f, kcal/mol:	-68.48
Dipole, Da:	8.4
IP(EA), eV:	-9.58(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations