Geometry & MOs

Info

ID:	213864
PubChem CID:	81065495
Reduced:	BrN2O4C12H15 (1)
Stoich.:	AB2C4D12E15 (1)
Weight, g/mol:	282.121572
ΔH_f, kcal/mol:	-90.73
Dipole, Da:	3.17
IP(EA), eV:	-9.58(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid

Drug info:

PubChemData

Smile

CCC(CC(=O)O)CNC1=C(C=CC(=C1)Br)[N+](=O)[O-]

DOS

IR

Vibrations