Geometry & MOs

Info

ID:	291993
PubChem CID:	114003631
Reduced:	BrN2O3C12H13 (1)
Stoich.:	AB2C3D12E13 (1)
Weight, g/mol:	313.03136
ΔH_f, kcal/mol:	-32.09
Dipole, Da:	6.38
IP(EA), eV:	-9.84(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-3-(hexanoylamino)benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])N2CCCC(C2=O)Br

DOS

IR

Vibrations